H. Deng

发表

A first-principles investigation of the ScO2 monolayer as the cathode material for alkali metal-ion batteries

Shiguo Zhang, Zhixiao Liu, H. Deng, 2018 .

Carbide effects on tensile deformation behavior of [001] symmetric tilt grain boundaries in bcc Fe

H. Deng, Wangyu Hu, Kaimeng Wang, 2020, Modelling and Simulation in Materials Science and Engineering.

Molecular dynamics simulation of primary radiation damage in W-Ta alloys: Effect of tantalum

Zhixiao Liu, H. Deng, Wangyu Hu, 2021 .

Solidification of Undercooled Liquid under Supergravity Field by Phase-Field Crystal Approach

H. Deng, Wangyu Hu, Nengwen Hu, 2022, Metals.

Roles of triple and quadruple junctions on plasticity by phase-field crystal approach

H. Deng, Wangyu Hu, Nengwen Hu, 2021, Physica B: Condensed Matter.

Controlling magnetism of MoS2 sheets by embedding transition-metal atoms and applying strain.

Xiaotao Zu, Huiqiu Deng, X. Zu, 2013, Physical chemistry chemical physics : PCCP.

Atomic simulation of helium trapping in displacement cascades

H. Deng, Wangyu Hu, Canglong Wang, 2016 .

Computer simulations of interstitial loop growth kinetics in irradiated bcc Fe

Xin Sun, M. Khaleel, C. Henager, 2012 .

Ferromagnetic and metallic properties of the semihydrogenated GaN sheet

A. Pan, Lingling Wang, H. Deng, 2011 .

Molecular Dynamics Simulations of Xe Behaviors at the Grain Boundary in UO2

Zhixiao Liu, H. Deng, Li Wang, 2022, Metals.

A molecular dynamics study of helium diffusion and clustering in fcc nickel

Wei Zhang, H. Deng, Wangyu Hu, 2015 .

First-principles study for the atomic structures and electronic properties of PbTiO3 oxygen-vacancies (001) surface

Lingling Wang, H. Deng, Wangyu Hu, 2007 .

Effect of symmetrical tilt grain boundary on the compatibility between copper and liquid lithium: Atomistic simulations

H. Deng, Wangyu Hu, Chao Xu, 2020, Journal of Alloys and Compounds.

Atomistic studies of nucleation of He clusters and bubbles in bcc iron

X. Zu, Shenyang Hu, Yulan Li, 2013 .

Effect of Vacancies on Dynamic Response and Spallation in Single-Crystal Magnesium by Molecular Dynamic Simulation

H. Deng, Wangyu Hu, Kun Wang, 2022, Metals.

Non-equilibrium molecular dynamics simulations of the spallation in Ni: Effect of vacancies

H. Deng, Wangyu Hu, Yongnan Xiong, 2017 .

Precipitate/vanadium interface and its strengthening on the vanadium alloys: A first-principles study

H. Deng, Wangyu Hu, Wei Li, 2019 .

Clustering and dislocation loop punching induced by different noble gas bubbles in tungsten: a molecular dynamics study

H. Deng, Wangyu Hu, Fei Gao, 2019, Modelling and Simulation in Materials Science and Engineering.

Adsorption of hydrogen atoms on Pd (211), (311) and (511) stepped defective surfaces

H. Deng, Wangyu Hu, Lu Hou, 2006 .

Effects of Point Defects on the Stable Occupation, Diffusion and Nucleation of Xe and Kr in UO2

Zhixiao Liu, H. Deng, Wangyu Hu, 2022, Metals.

Theoretical prediction of LiScO2 nanosheets as a cathode material for Li-O2 batteries.

Fei Gao, Shiguo Zhang, Zhixiao Liu, 2018, Physical chemistry chemical physics : PCCP.

Monte Carlo simulation of the surface segregation of Pt–Pd and Pt–Ir alloys with an analytic embedded-atom method

H. Deng, Wangyu Hu, Bangwei Zhang, 2002 .

The effect of Mo addition on structure and glass forming ability of Ni-Zr alloys

H. Deng, Wangyu Hu, Fei Gao, 2019, Journal of Alloys and Compounds.

Chemical Ordering and Surface Segregation in Cu–Pt Nanoalloys: The Synergetic Roles in the Formation of Multishell Structures

H. Deng, Wangyu Hu, Jian-feng Tang, 2015 .

Morphology, dimension, and composition dependence of thermodynamically preferred atomic arrangements in Ag-Pt nanoalloys.

H. Deng, Wangyu Hu, Jian-feng Tang, 2013, Faraday discussions.

Local identification of chemical ordering: Extension, implementation, and application of the common neighbor analysis for binary systems

Zhixiao Liu, H. Deng, Wangyu Hu, 2018 .

Surface Segregation and Chemical Ordering Patterns of Ag-Pd Nanoalloys: Energetic Factors, Nanoscale Effects, and Catalytic Implication

H. Deng, Wangyu Hu, Jian-feng Tang, 2014 .

Behaviors of transmutation elements Re and Os and their effects on energetics and clustering of vacancy and self-interstitial atoms in W

H. Deng, G. Lu, Shuo Jin, 2017 .

Interactions of plasticity and phase transformation under shock in iron bicrystals

Wenjun Zhu, H. Deng, Wangyu Hu, 2019, Journal of Applied Physics.

The interactions between rhenium and interstitial-type defects in bulk tungsten: A combined study by molecular dynamics and molecular statics simulations

H. Deng, Wangyu Hu, Fei Gao, 2019, Journal of Nuclear Materials.

Shock-induced migration of asymmetry tilt grain boundary in iron bicrystal: A case study of Σ3 [110]

Wenjun Zhu, H. Deng, Wangyu Hu, 2019, Chinese Physics B.

Coupling between plasticity and phase transition of polycrystalline iron under shock compressions

Wenjun Zhu, H. Deng, Wangyu Hu, 2015 .

Shock Waves Propagation and Phase Transition in Single Crystal Iron under Ramp Compression: Large Scale Parallel NEMD Simulations☆

Wenjun Zhu, H. Deng, Wangyu Hu, 2013 .

Defect-rich one-dimensional MoS2 hierarchical architecture for efficient hydrogen evolution: Coupling of multiple advantages into one catalyst

Yujia Zeng, S. Ruan, Chao Ma, 2019 .

Electroreduction of Carbon Dioxide Driven by the Intrinsic Defects in the Carbon Plane of a Single Fe–N4 Site

Shiguo Zhang, Shuangyin Wang, Zhixiao Liu, 2020, Advanced materials.

New Insight into the Confinement Effect of Microporous Carbon in Li/Se Battery Chemistry: A Cathode with Enhanced Conductivity.

Hussein A. Younus, Shiguo Zhang, Zhixiao Liu, 2020, Small.

Molecular dynamics simulation of the diffusion of self-interstitial atoms and interstitial loops under temperature gradient field in tungsten

H. Deng, Wangyu Hu, Fei Gao, 2020 .

New interatomic potentials for studying the behavior of noble gas atoms in tungsten

H. Deng, Wangyu Hu, Jianglong Liu, 2015 .

The Stability and Behavior of Cr-Rich α' Precipitates Under Cascade Damage In Fe-15Cr-8Al Ternary Alloys: An Atomic-Scale Simulation Study

H. Deng, Wangyu Hu, Yangchun Chen, 2022, SSRN Electronic Journal.

Effect of crystallographic orientations on shock-induced plasticity for CoCrFeMnNi high-entropy alloy

H. Deng, Wangyu Hu, Kun Wang, 2022, International Journal of Mechanical Sciences.

Orientation dependence of shock-induced change of habit plane for the 1/2<111> dislocation loop and plasticity in tungsten

Fei Gao, H. Deng, Wangyu Hu, 2022, International Journal of Plasticity.

Effect of nanopores on plasticity and their collapse mechanism in magnesium single crystal under shock loading

H. Deng, Wangyu Hu, Yangchun Chen, 2022, Journal of Applied Physics.

Molecular dynamics simulation study of helium bubble growth on W/Ta semi-coherent interface

H. Deng, Y. Qie, Hongxian Xie, 2022, Journal of Nuclear Materials.

The mechanism of plasticity and phase transition in iron single crystals under cylindrically divergent shock loading

H. Deng, Wangyu Hu, Jie Tan, 2021, International Journal of Mechanical Sciences.

In-situ TEM observation and MD simulation of the reaction and transformation of loops in tungsten during H2+ & He+ dual-beam irradiation

H. Deng, G. Ran, Yuanming Li, 2021 .

Formation mechanism of 〈111〉 interstitial dislocation loops from irradiation-induced C15 clusters in tungsten

H. Deng, Wangyu Hu, Fei Gao, 2021, Physical Review Materials.

Effects of vacancies on plasticity and phase transformation in single-crystal iron under shock loading

Wenjun Zhu, Sheng Jiang, H. Deng, 2021, Journal of Applied Physics.

Molecular dynamics simulation of shock wave propagation and spall failure in single crystal copper under cylindrical impact

H. Deng, Wangyu Hu, Kun Wang, 2021 .

Molecular dynamics simulations of radiation damage generation and dislocation loop evolution in Ni and binary Ni-based alloys

H. Deng, Wangyu Hu, F. Gao, 2020 .

Atomistic studies of shock-induced plasticity and phase transition in iron-based single crystal with edge dislocation

Wenjun Zhu, H. Deng, Wangyu Hu, 2019, International Journal of Plasticity.

Atomistic studies of shock-induced phase transformations in single crystal iron with cylindrical nanopores

Wenjun Zhu, H. Deng, Wangyu Hu, 2016 .

Study of the corrosion behaviors of 304 austenite stainless steel specimens exposed to static liquid lithium at 600 K

H. Deng, Wangyu Hu, Wei Xu, 2016 .

Size effect on alloying ability and phase stability of immiscible bimetallic nanoparticles

Xiao-Fei Li, H. Deng, X. Li, 2006 .

Point Defects and Re in L12 Ni3Al: Atomic Studies

Chong-yu Wang, H. Deng, Shenghua Deng, 2005 .

Compatibility of Molybdenum, Tungsten, and 304 Stainless Steel in Static Liquid Lithium Under High Vacuum

H. Deng, Wangyu Hu, Wei Xu, 2018, Plasma Physics Reports.

The adsorption and dissolution properties of iron surfaces in liquid lithium and lead under a fusion environment

C. S. Liu, Q. Fang, Wei Liu, 2019, Journal of Nuclear Materials.

Effect of temperature on the corrosion behaviors of 304 stainless steel in static liquid lithium

H. Deng, Wangyu Hu, W. Xu, 2018 .

Development of a semi-empirical interatomic potential appropriate for the radiation defects in V-Ti-Ta-Nb high-entropy alloy

H. Deng, Wangyu Hu, R. Qiu, 2022, Journal of Physics: Condensed Matter.

Double-layer honeycomb AlP as a promising catalyst for Li-O2 and Na-O2 batteries

Zhixiao Liu, H. Deng, Wangyu Hu, 2021, Applied Surface Science.

Adsorption of hydrogen on palladium nanoparticle surfaces

H. Deng, Wangyu Hu, Jun-xiang Han, 2009 .

Atomistic insights into stress corrosion cracking of α-Fe in supercritical water: The coupling effect of hydrogen embrittlement and intergranular corrosion

Zhixiao Liu, H. Deng, Mengliang Zhang, 2023, Computational Materials Science.

Atomic insight into iron corrosion exposed to supercritical water environment with an improved Fe-H2O reactive force field

Zhixiao Liu, H. Deng, Wangyu Hu, 2021, Applied Surface Science.

Deuterium induced defects and embrittlement behavior of a Co-free high entropy alloy

W. Zhang, Xudong An, H. Deng, 2023, Journal of Alloys and Compounds.

Helium nanobubble release from Pd surface: An atomic simulation

H. Deng, Wangyu Hu, H. Heinisch, 2011 .

Atomistic simulation of the segregation profiles in Mo Re random alloys

H. Deng, Wangyu Hu, Bangwei Zhang, 2003 .

Development of interatomic potentials for Fe-Cr-Al alloy with the particle swarm optimization method

S. Du, Qing Huang, H. Deng, 2019, Journal of Alloys and Compounds.

Oxygen adsorption and diffusion on γ-U(0 0 1) surface: Effect of titanium

Zhixiao Liu, H. Deng, Wangyu Hu, 2018 .

Effect of particle packing and density on shock response in ordered arrays of Ni + Al nanoparticles.

Wenjun Zhu, H. Deng, Wangyu Hu, 2019, Physical chemistry chemical physics : PCCP.

DFT study on the nucleation of He bubbles in Pd: Effect of H and self-interstitial atoms

H. Deng, G. Ran, X. Ye, 2021 .

Mechanisms for <100> interstitial dislocation loops to diffuse in BCC iron

H. Deng, G. Lu, N. Gao, 2021, Nature communications.

Shockwave generates < 100 > dislocation loops in bcc iron

Suvranu De, Fanjiang Meng, Fei Gao, 2018, Nature Communications.

An atomic study on the shock-induced plasticity and phase transition for iron-based single crystals

Wenjun Zhu, H. Deng, Wangyu Hu, 2014 .

Analytic embedded-atom method approach to studying the surface segregation of Al-Mg alloys

H. Deng, Wangyu Hu, Bangwei Zhang, 2004 .

Surface segregation of Al–Pb immiscible alloy system with Monte Carlo simulation

H. Deng, F. Fang, 2003 .

Carbon monoxide adsorption and dissociation on Mn-decorated Rh(1 1 1) and Rh(5 5 3) surfaces: A first-principles study

Xiufang Ma, H. Deng, Wei‐Xue Li, 2011 .

Atomic and molecular adsorption on RhMn alloy surface: a first principles study.

Xiufang Ma, H. Deng, Wei‐Xue Li, 2008, The Journal of chemical physics.

Tensile mechanical properties of Ni‐based superalloy of nanophases using molecular dynamics simulation

H. Deng, Wangyu Hu, Lei Ma, 2016 .

Atomistic simulation of helium bubble nucleation in palladium

H. Deng, Wangyu Hu, S. Xiao, 2009 .

Phase transformation and mechanical stability of niobium aluminide (Nb3Al) induced by high pressures

H. Deng, M. Pan, Yong Zhao, 2021, Journal of Alloys and Compounds.

Modified analytic EAM potentials for the binary immiscible alloy systems

Min Zhu, H. Deng, Wangyu Hu, 2003 .

First-principles study of interface stability and behaviors of He at the W/Y2O3 interface

H. Deng, Shulong Wen, M. Pan, 2022, Materials Today Communications.

Transition from Ductilizing to Hardening in Tungsten: The Dependence on Rhenium Distribution

H. Deng, L. Liang, G. Lu, 2019, Acta Materialia.

Tungsten cluster migration on nanoparticles: minimum energy pathway and migration mechanism

Lixian Sun, H. Deng, Wangyu Hu, 2011 .

Magnetic properties in nitrogen-doped CeO2 from first-principles calculations

A. Pan, Lingling Wang, H. Deng, 2010 .

First-principles calculation of self-diffusion coefficients in Ni3Al

H. Deng, Wangyu Hu, Jian-feng Tang, 2014 .

Enhanced Radiation Tolerance of the Ni-Co-Cr-Fe High-Entropy Alloy as Revealed from Primary Damage

H. Deng, Wangyu Hu, Tengfei Yang, 2020, Acta Materialia.

Molecular dynamics simulations of shock loading of nearly fully dense granular Ni-Al composites.

Wenjun Zhu, H. Deng, Wangyu Hu, 2019, Physical chemistry chemical physics : PCCP.

Investigation of the shock-induced chemical reaction (SICR) in Ni + Al nanoparticle mixtures.

Wenjun Zhu, H. Deng, Wangyu Hu, 2017, Physical chemistry chemical physics : PCCP.

Single-layered V2O5 a promising cathode material for rechargeable Li and Mg ion batteries: an ab initio study.

Zhiguo Wang, H. Deng, Qiulei Su, 2013, Physical chemistry chemical physics : PCCP.

Wire-in-Wire TiO2/C Nanofibers Free-Standing Anodes for Li-Ion and K-Ion Batteries with Long Cycling Stability and High Capacity

Yi-Rong Pei, G. Cao, Li Liu, 2021, Nano-Micro Letters.

Revealing the hardening mechanisms of ion-irradiated nanostructured multilayers/substrate systems: A theoretical model

H. Deng, Chao Jiang, Xiazi Xiao, 2021 .

Stability and diffusion properties of Ti atom on α-uranium surfaces: A first-principles study

Zhixiao Liu, H. Deng, Wangyu Hu, 2015 .

A First-Principles Study of MBene as Anode Material for Mg-Ion Battery

Zhixiao Liu, H. Deng, Runqing Li, 2020 .

Diffusion of Co, Ru and Re in Ni-based superalloys: A first-principles study

H. Deng, Wangyu Hu, Jian-feng Tang, 2014 .

The effects of interstitial impurities on the mechanical properties of vanadium alloys: A first-principles study

Yifan Li, H. Deng, Wangyu Hu, 2017 .

Effect of transmutation elements Re and Ta on the vacancy formation and dissociation behaviors in W bulk

H. Deng, Yong Zhao, Shulong Wen, 2020 .

Interatomic potentials of W–V and W–Mo binary systems for point defects studies

H. Deng, Wangyu Hu, Yangchun Chen, 2020 .

First-principles study of the binding preferences and diffusion behaviors of solutes in vanadium alloys

H. Deng, Wangyu Hu, Jian-feng Tang, 2016 .

Investigation of the interstitial oxygen behaviors in vanadium alloy: A first-principles study

Yifan Li, H. Deng, Wangyu Hu, 2018 .

Evaluation of tungsten interatomic potentials for radiation damage simulations

H. Deng, Wangyu Hu, G. Luo, 2020, Tungsten.

Molecular dynamics simulations of high-energy radiation damage in W and W–Re alloys

H. Deng, Wangyu Hu, G. Lu, 2019, Journal of Nuclear Materials.

Understanding the release of helium atoms from nanochannel tungsten: a molecular dynamics simulation

Wenjing Qin, Yongqiang Wang, H. Deng, 2019, Nuclear Fusion.

Nanochannel structures in W enhance radiation tolerance

Sheng Chang, Yawei Lv, Wenjing Qin, 2018, Acta Materialia.

Interatomic potentials and defect properties of Fe–Cr–Al alloys

Zhixiao Liu, H. Deng, Wangyu Hu, 2020 .

Point-defect properties in HCP rare earth metals with analytic modified embedded atom potentials

H. Deng, Wangyu Hu, M. Fukumoto, 2003 .

Effect of voids on the tensile properties of vanadium nanowires

H. Deng, Wangyu Hu, S. Xiao, 2013 .

Modified analytic embedded atom method potential for chromium

H. Deng, Wangyu Hu, Ke Yang, 2018, Modelling and Simulation in Materials Science and Engineering.

Molecular dynamics simulations of the characteristics of Mo/Ti interfaces

H. Deng, Wangyu Hu, S. Xiao, 2018 .

Finnis–Sinclair-type potential for atomistic simulation of defects behaviour in V-Ti-Ta ternary system

H. Deng, Wangyu Hu, R. Qiu, 2021 .

The effect of solutes on the precipitate/matrix interface properties in the Vanadium alloys: A first-principles study

H. Deng, Wangyu Hu, Jian-feng Tang, 2018, Computational Materials Science.

Influence of titanium on the clustering of vacancy, rhenium and osmium in tungsten-titanium alloys: First-principles study

H. Deng, Shulong Wen, Huaigu Tian, 2022, Fusion Engineering and Design.

Atomic simulation of fatigue crack propagation in Ni3Al

H. Deng, Wangyu Hu, Lei Ma, 2015 .

Atomic simulation of fatigue crack propagation in Ni3Al

H. Deng, Wangyu Hu, Lei Ma, 2014, Applied Physics A.

In-situ TEM investigation of 30 keV he+ irradiated tungsten: Effects of temperature, fluence, and sample thickness on dislocation loop evolution

H. Deng, G. Ran, Yue Yuan, 2021 .

MD and OKMC simulations of the displacement cascades in nickel

Wei Zhang, H. Deng, Wangyu Hu, 2016 .

Simulation of radiation damages in molybdenum by combining molecular dynamics and OKMC

H. Deng, Wangyu Hu, Nengwen Hu, 2016 .

Effect of titanium on the precipitation behaviors of transmutation elements in tungsten-titanium alloys from first-principles calculations

H. Deng, Yong Zhao, Shulong Wen, 2020 .

Development of the interatomic potentials for W-Ta system

H. Deng, Wangyu Hu, Lixia Liu, 2019, Computational Materials Science.

The interactions between dislocations and displacement cascades in FeCoCrNi concentrated solid-solution alloy and pure Ni

Zhixiao Liu, H. Deng, Wangyu Hu, 2023, Journal of Nuclear Materials.

Effects of solute size on solid-solution hardening in vanadium alloys: A first-principles calculation

H. Deng, Wangyu Hu, Jian-feng Tang, 2015 .

Atomistic simulations of solid solution strengthening in Ni-based superalloy

H. Deng, Wangyu Hu, S. Xiao, 2013 .

Molecular dynamics simulation of fatigue crack propagation in bcc iron under cyclic loading

H. Deng, Wangyu Hu, Lei Ma, 2014 .

Molecular dynamics simulations of displacement cascades in vanadium: Generation and types of dislocation loops

H. Deng, Wangyu Hu, R. Qiu, 2023, Nuclear Materials and Energy.

Corrosion characteristics of copper in static liquid lithium under high vacuum

K. Tritz, H. Deng, X. Gao, 2019, Journal of Nuclear Materials.

Atomistic simulation of crack propagation in single crystal tungsten under cyclic loading

H. Deng, Wangyu Hu, Lei Ma, 2017 .

A better nanochannel tungsten film in releasing helium atoms

H. Deng, F. Ren, Changzhong Jiang, 2020 .

Evolution of helium bubbles below different tungsten surfaces under neutron irradiation and non-irradiation conditions

Wenjing Qin, H. Deng, Wangyu Hu, 2018, Computational Materials Science.

Atomistic simulations of the interaction between transmutation-produced Re and grain boundaries in tungsten

H. Deng, Wangyu Hu, Lixia Liu, 2020 .

Effect of neon on the hydrogen behaviors in tungsten: A first-principles study

Zhixiao Liu, H. Deng, Wangyu Hu, 2018, Journal of Nuclear Materials.

Energetics and self-diffusion behavior of Zr atomic clusters on a Zr(0 0 0 1) surface

Fusheng Liu, H. Deng, Wangyu Hu, 2009 .

Amorphization and thermal stability of aluminum-based nanoparticles prepared from the rapid cooling of nanodroplets: effect of iron addition.

H. Deng, Wangyu Hu, S. Xiao, 2015, Physical chemistry chemical physics : PCCP.

A First-Principles Study on Na and O Adsorption Behaviors on Mo (110) Surface

Zhixiao Liu, H. Deng, Mingyan Ma, 2021, Metals.

Evaluating pristine and modified SnS2 as a lithium-ion battery anode: a first-principles study.

P. Mukherjee, Zhixiao Liu, H. Deng, 2015, ACS applied materials & interfaces.

First-principles study on the interaction of nitrogen atom with α–uranium: From surface adsorption to bulk diffusion

H. Deng, Wangyu Hu, Qiulei Su, 2014 .

Diffusion of small He clusters in bulk and grain boundaries in α-Fe

Shenyang Hu, Yulan Li, H. Deng, 2013 .

Effect of Re content on the γ/γ′ interface: A Monte Carlo simulation

H. Deng, Wangyu Hu, Jian-feng Tang, 2014 .

Molecular dynamics simulation of alloying during sintering of Li and Pb metallic nanoparticles

H. Deng, Wangyu Hu, L. Yang, 2019, Computational Materials Science.

Mesoscale elucidation of laser-assisted chemical deposition of Sn nanostructured electrodes

P. Mukherjee, G. Cheng, B. Deng, 2015 .

New interatomic potentials of W, Re and W-Re alloy for radiation defects

H. Deng, Wangyu Hu, G. Lu, 2018 .

Molecular dynamics simulation of the behavior of typical radiation defects under stress gradient field in tungsten

H. Deng, Wangyu Hu, Lixia Liu, 2021, Journal of Applied Physics.

Towards understanding the mechanism of rhenium and osmium precipitation in tungsten and its implication for tungsten-based alloys

H. Deng, G. Lu, Hong-Bo Zhou, 2018, Journal of Nuclear Materials.

Composition Dependence of Lithium Diffusion in Lithium Silicide: A Density Functional Theory Study

Y. Fu, Zhiguo Wang, H. Deng, 2015 .

Modelling and simulation of electron-rich effect on Li diffusion in group IVA elements (Si, Ge and Sn) for Li ion batteries

Zhiguo Wang, Weidong He, H. Deng, 2014 .

Monte Carlo simulations of strain-driven elemental depletion or enrichment in Cu95Al5 and Cu90Al10 alloys

H. Deng, Wangyu Hu, Jian-feng Tang, 2015 .

Diffusion properties of liquid lithium–lead alloys from atomistic simulation

H. Deng, Wangyu Hu, Boyan Wang, 2014 .

Simulation of radiation damages in molybdenum by combining molecular dynamics and OKMC

H. Deng, Nengwen Hu, S. Xiao, 2016, Nuclear Science and Techniques.

Chemistry of Defects in Crystalline Na2Se: Implications for the Na–Se Battery

Zhixiao Liu, H. Deng, Wangyu Hu, 2020 .

Dopant Segregation Boosting High‐Voltage Cyclability of Layered Cathode for Sodium Ion Batteries

P. Yan, Zhixiao Liu, H. Deng, 2019, Advanced materials.

The stability and diffusion properties of foreign impurity atoms on the surface and in the bulk of vanadium: A first-principles study

H. Deng, Wangyu Hu, L. Gong, 2014 .

Self-diffusion dynamic behavior of atomic clusters on Re(0 0 0 1) surface

Fusheng Liu, H. Deng, Wangyu Hu, 2009 .

First-principles study of Xe behavior in δ-UZr2

Zhixiao Liu, H. Deng, Wangyu Hu, 2023, Journal of Nuclear Materials.

Atomic self-diffusion behaviors relevant to 2D homoepitaxy growth on stepped Pd(001) surface

Fusheng Liu, Han Chen, H. Deng, 2014 .

Au–Ag Bimetallic Nanoparticles: Surface Segregation and Atomic-Scale Structure

H. Deng, Wangyu Hu, Jian-feng Tang, 2011 .

Phase transition in nanocrystalline iron: Atomistic-level simulations

H. Deng, Wangyu Hu, S. Xiao, 2010 .

Atomistic simulations of solidification process in B2-LiPb solid(0 0 1)-liquid system

H. Deng, Wangyu Hu, Chao Xu, 2017 .

Transition Metal Adsorption Promotes Patterning and Doping of Graphene by Electron Irradiation

Zhiguo Wang, H. Deng, Wangyu Hu, 2013 .

Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface

H. Deng, Wei‐Xue Li, Z. Zeng, 2009 .

Phase transition in yttrium under shock compression by atomistic simulations

H. Deng, Wangyu Hu, Yangchun Chen, 2023, International Journal of Mechanical Sciences.

Development of a Ni–Mo interatomic potential for irradiation simulation

H. Deng, Wangyu Hu, Ke Yang, 2019, Modelling and Simulation in Materials Science and Engineering.

Machine Learning to Predict Aluminum Segregation to Magnesium Grain Boundaries

M. Tschopp, H. Deng, G. Lu, 2021, SSRN Electronic Journal.

Strain-driven phase transition of molybdenum nanowire under uniaxial tensile strain

H. Deng, Wangyu Hu, Jiaming Wang, 2010 .

Electrospun Ta-doped TiO2/C nanofibers as a high-capacity and long-cycling anode material for Li-ion and K-ion batteries

G. Cao, Li Liu, Zhixiao Liu, 2020 .

Theoretical insights into nitrogen fixation on Ti2C and Ti2CO2 in a lithium–nitrogen battery

Zhixiao Liu, H. Deng, Wangyu Hu, 2019, Journal of Materials Chemistry A.

The interactions between nitrogen oxides and α-uranium surface

Zhixiao Liu, H. Deng, Wangyu Hu, 2021 .

Molecular dynamics simulations of the structure evolutions of Cu-Zr metallic glasses under irradiation

H. Deng, Wangyu Hu, B. Ao, 2017 .

On the relationship between potential of zero charge and solvent dynamics in the reversible hydrogen electrode

Maureen H. Tang, H. Deng, J. Snyder, 2021 .

Shock-induced plasticity and phase transformation in single crystal magnesium: an interatomic potential and non-equilibrium molecular dynamics simulations

H. Deng, Wangyu Hu, Yangchun Chen, 2021, Journal of physics. Condensed matter : an Institute of Physics journal.

First‐principles study of magnetic properties in Ag‐doped SnO2

Xiao-Fei Li, Lingling Wang, H. Deng, 2011 .

Boosting the charge transfer of Li2TiSiO5 using nitrogen-doped carbon nanofibers: towards high-rate, long-life lithium-ion batteries.

Li Liu, Zhixiao Liu, Yue Zhang, 2020, Nanoscale.

Double-Layer Honeycomb AlP: A Promising Anode Material for Li-, Na-, and K-Ion Batteries

Zhixiao Liu, H. Deng, Wangyu Hu, 2020 .

Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride

H. Deng, Wangyu Hu, P. Huai, 2016 .

Robust pseudo-capacitive Li-I2 battery enabled by catalytic, adsorptive N-doped graphene interlayer

Chao Lai, Zhixiao Liu, Jianmin Ma, 2018, Energy Storage Materials.

Effect of Li element on shocking behavior of Fe-Li alloys

H. Deng, Wangyu Hu, Kun Wang, 2023, International Journal of Mechanical Sciences.

Molecular dynamics simulation of effects of Al on the evolution of displacement cascades in Al CoCrFeNi high entropy alloys

Zhixiao Liu, H. Deng, Wangyu Hu, 2023, Journal of Nuclear Materials.

A molecular dynamics study of the transport properties of LiF-BeF2-ThF4 molten salt

H. Deng, Wangyu Hu, Shengjie Wang, 2017 .

Dielectric Polarization in Inverse Spinel‐Structured Mg2TiO4 Coating to Suppress Oxygen Evolution of Li‐Rich Cathode Materials

A. Cao, Xiaodong Chen, S. Xi, 2020, Advanced materials.

Oxygen Deficiency and Defect Chemistry in Delithiated Spinel LiNi0.5Mn1.5O4 Cathodes for Li‐Ion Batteries

Y. Fu, Zhiguo Wang, H. Deng, 2015 .

Unraveling TM Migration Mechanisms in LiNi1/3Mn1/3Co1/3O2 by Modeling and Experimental Studies.

P. Yan, Zhixiao Liu, H. Deng, 2021, Nano letters.

Self-diffusion behaviors of Pd adatom and dimer on Pd(0 0 1) surface

Fusheng Liu, H. Deng, Wangyu Hu, 2009 .

Dynamics diffusion behaviors of Pd small clusters on a Pd(1 1 1) surface

Fusheng Liu, H. Deng, Wangyu Hu, 2010 .

Surface Segregation and Structural Features of Bimetallic Au−Pt Nanoparticles

H. Deng, Wangyu Hu, S. Xiao, 2010 .

Wetting characteristics of lithium droplet on iron surfaces in atomic scale: A molecular dynamics simulation

H. Deng, Wangyu Hu, Chao Xu, 2018, Computational Materials Science.

Atomistic simulations of the Fe(001)–Li solid–liquid interface

H. Deng, Wangyu Hu, S. Xiao, 2014 .

First-principles study of metallic impurities induced 355 nm UV laser absorption in fused silica

X. Zu, X. Xiang, Li Li, 2022, Journal of Materials Research and Technology.

First-principles study of nitrogen adsorption and dissociation on α-uranium (001) surface

H. Deng, Wangyu Hu, Qiulei Su, 2014 .

Theoretical Evaluation of MBenes as Catalysts for the CO2 Reduction Reaction

Zhixiao Liu, H. Deng, Xunlin Liu, 2021, The Journal of Physical Chemistry C.

Comparison of tetragonal and cubic tin as anode for Mg ion batteries.

Y. L. Zhou, Zhiguo Wang, H. Deng, 2014, ACS applied materials & interfaces.

Structure and electronic properties of transition metal dichalcogenide MX2 (M = Mo, W, Nb; X = S, Se) monolayers with grain boundaries

Zhiguo Wang, H. Deng, Yungang Zhou, 2014 .

Atomistic simulation of mechanical properties and crack propagation of irradiated nickel

H. Deng, Wangyu Hu, Lei Ma, 2016 .

Thermodynamic properties of Li, Pb and Li17Pb83 with molecular dynamics simulations

H. Deng, Wangyu Hu, Boyan Wang, 2014 .

The wetting properties of Li droplet on Cu surfaces: A molecular dynamics study

H. Deng, Wangyu Hu, S. Xiao, 2016 .

Molecular dynamic study of the local structure and transport properties of LiF-NaF molten salt

Zhiyuan Simon Tan, H. Deng, Wangyu Hu, 2022, Journal of Molecular Liquids.

Vacancies and antisites in B2FeAl and DO3 Fe3Al with a modified analytic EAM model

H. Deng, Wangyu Hu, X. Shu, 2001 .

Orientation dependences of the Fe-Li solid-liquid interface properties: Atomistic simulations

H. Deng, Wangyu Hu, S. Xiao, 2016 .

Thermodynamic Properties of Nano-Silver and Alloy Particles

H. Deng, Wangyu Hu, S. Xiao, 2010 .

Energetics and diffusional properties of helium in W-Ta systems studied by a new ternary potential

H. Deng, Wangyu Hu, Yangchun Chen, 2021 .

Ab initio study of interstitial helium clusters in 3C-SiC

H. Deng, G. Ran, Shangquan Zhao, 2019, Journal of Nuclear Materials.

First-principles approach to the properties of point defects and small helium-vacancy clusters in palladium

H. Deng, Wangyu Hu, Xiang-Ming Zeng, 2009 .

Investigation on the Effect of Carbon on Clustering of Defects in Tungsten by First Principles Calculations

H. Deng, Shulong Wen, M. Pan, 2023, SSRN Electronic Journal.

Helium diffusion behavior and its retention in LaNiAl alloy from molecular dynamic simulations

H. Deng, Wangyu Hu, L. Wang, 2011 .

Does the Mg–I2 Battery Suffer Severe Shuttle Effect?

Zhixiao Liu, H. Deng, Wangyu Hu, 2018, The Journal of Physical Chemistry C.

A new Fe–He interatomic potential based on ab initio calculations in α-Fe

H. Deng, H. Heinisch, R. Kurtz, 2011 .

Assessing Atomic-Phase Transitions and Ion Transport in Layered NaxNiO2 (x ≤ 0.67) Cathode Materials

Fei Gao, Zhixiao Liu, H. Deng, 2021 .

Intrinsic strain-induced segregation in multiply twinned Cu-Pt icosahedra.

Liang Wang, H. Deng, Wangyu Hu, 2019, Physical chemistry chemical physics : PCCP.

Constructing a 3D compact sulfur host based on carbon-nanotube threaded defective Prussian blue nanocrystals for high performance lithium–sulfur batteries

Hussein A. Younus, G. Shen, Shiguo Zhang, 2020 .

Diffusion mechanisms at the Pb solid–liquid interface: Atomic level point of view

H. Deng, Wangyu Hu, S. Xiao, 2015 .

Rectangular Tunnel‐Structured Na 0.4 MnO 2 as a Promising Cathode Material Withstanding a High Cutoff Voltage for Na‐Ion Batteries

Li Liu, Zhixiao Liu, Yue Zhang, 2019, ChemElectroChem.

Atomistic insights into the reaction mechanism of nanostructured LiI: Implications for rechargeable Li-I2 batteries

Zhixiao Liu, H. Deng, Wangyu Hu, 2019, Energy Storage Materials.

Revealing reaction mechanisms of nanoconfined Li2S: implications for lithium-sulfur batteries.

P. Mukherjee, Shiguo Zhang, P. Balbuena, 2018, Physical chemistry chemical physics : PCCP.

Ta concentration effect on nucleation of defects in W-Ta alloy from first-principles model

H. Deng, Yong Zhao, Shulong Wen, 2021, Materials Today Communications.

Segregation and aggregation of rhenium in tungsten grain boundary: Energetics, configurations and strengthening effects

H. Deng, G. Lu, Hong-Bo Zhou, 2020 .

First-principles study of the adsorption properties of atoms and molecules on UN 2 (001) surface

H. Deng, Wangyu Hu, B. Ao, 2017 .

An ab initio study for probing iodization reactions on metallic anode surfaces of Li–I2 batteries

Zhixiao Liu, H. Deng, Wangyu Hu, 2018 .

Ab initio study of effects of Al on the defect behaviors of AlxCoCrFeNi high entropy alloys

Zhixiao Liu, H. Deng, Wangyu Hu, 2023, Journal of Applied Physics.

Revealing the Reaction Mechanism of Sodium Selenide Confined within a Single-Walled Carbon Nanotube: Implications for Na-Se Batteries.

Zhixiao Liu, H. Deng, Wangyu Hu, 2019, ACS applied materials & interfaces.

The energy and stability of helium-related cluster in nickel: A study of molecular dynamics simulation

Jian Xu, Wei Zhang, H. Deng, 2016 .

Direct formation of novel Frank loop and stacking-fault tetrahedron complex

H. Deng, G. Ran, Yipeng Li, 2023, Acta Materialia.

Self-diffusion of Al and Pb atoms in Al–Pb immiscible alloy system

H. Deng, Wangyu Hu, M. Zhu, 2004 .

Effect of MCl3 (M=La, U or Sc) component on the local structures and transport properties of LiCl–KCl–MCl3 eutectic: A molecular dynamics study

H. Deng, Wangyu Hu, Shengjie Wang, 2019, Electrochimica Acta.

Atomic scale analysis of the corrosion characteristics of Cu-Li solid-liquid interfaces

H. Deng, Wangyu Hu, Chao Xu, 2018, Journal of Alloys and Compounds.

Effect of grain boundaries on shock-induced phase transformation in iron bicrystals

Wenjun Zhu, H. Deng, Wangyu Hu, 2018 .

Molecular dynamics simulation of cylindrically converging shock response in single crystal Cu

H. Deng, Wangyu Hu, Fangjun Tang, 2020 .

Temperature dependence of atomic relaxation and vibrations for the vicinal Ni(9 7 7) surface: a molecular dynamics study

H. Deng, Wangyu Hu, Dongliang Zhao, 2004 .

Monte Carlo simulations of strain-driven elemental depletion or enrichment in Cu 95 Al 5 and Cu 90 Al 10 alloys

H. Deng, Wangyu Hu, Jian-feng Tang, 2015 .

Hydrogen storage properties of destabilized MgH2–Li3AlH6 system

Jijun Zhao, Lixian Sun, Yong Du, 2010 .

Primary radiation damage in tungsten-based high-entropy alloy: Interatomic potential and collision cascade simulations

H. Deng, Wangyu Hu, Lixia Liu, 2023, Journal of Nuclear Materials.

Atomistic investigation on radiation-induced segregation in W-Re alloy under cumulative flux irradiation: A hybrid simulation with MD and VC-SGC-MC

Fei Gao, Zhixiao Liu, H. Deng, 2023, Journal of Nuclear Materials.

Equilibrium distribution and diffusion of mixed hydrogen-methane gas in gravity field

H. Deng, Wangyu Hu, Qiao He, 2023, 2304.03948.

Displacement cascades database from molecular dynamic simulations in tungsten

Fei Gao, H. Deng, Wangyu Hu, 2023, Journal of Nuclear Materials.

A Mechanistic Study of Clustering and Diffusion of Molybdenum and Rhenium Atoms in Liquid Sodium

Zhixiao Liu, H. Deng, Mingyang Ma, 2021, Metals.

Clustering of Fe atoms in liquid Li and its effect on the viscosity of liquid Li

H. Deng, Wangyu Hu, S. Xiao, 2016 .

First-principles study of hydrogen-vacancy complexes in Be12Ti

H. Deng, W. Duan, Canglong Wang, 2019, Journal of Nuclear Materials.

Theoretically Evaluating Two-Dimensional Tetragonal Si2Se2 and SiSe2 Nanosheets as Cathode Catalysts for Alkali Metal–O2 Batteries

Zhixiao Liu, H. Deng, Min Pan, 2023, The Journal of Physical Chemistry C.

Amorphization and thermal stability of aluminum-based nanoparticles prepared from the rapid cooling of nanodroplets: effect of iron addition.

H. Deng, Wangyu Hu, S. Xiao, 2015, Physical chemistry chemical physics : PCCP.

The effect of Mo addition on structure and glass forming ability of Ni-Zr alloys

Fei Gao, H. Deng, Wangyu Hu, 2019, Journal of Alloys and Compounds.

Segregation of alloying elements at the TiC/V interface: A first-principles study

Yurong Wu, H. Deng, Wangyu Hu, 2023, Nuclear Materials and Energy.

First-principles investigation of hydrogen interaction with Cu/WC interface

H. Deng, Wangyu Hu, Jian-feng Tang, 2023, Computational Materials Science.

Evaluating pristine and modified SnS2 as a lithium-ion battery anode: a first-principles study.

P. Mukherjee, Zhixiao Liu, H. Deng, 2015, ACS applied materials & interfaces.

Development of U-Zr-Xe ternary interatomic potentials appropriate for simulation of defect and Xe behaviors in U-Zr system

Zhixiao Liu, H. Deng, Yangchun Chen, 2023, Journal of Nuclear Materials.

Engineering the high-entropy phase of Pt-Au-Cu nanowire for electrocatalytic hydrogen evolution

E. Stach, H. Deng, Yanan Yu, 2023, Nano Research.

Ab initio solute–interstitial impurity interactions in vanadium alloys: the roles of vacancy

H. Deng, Jian-feng Tang, Ruilian Li, 2016 .

Molecular dynamics simulations of the diffusion characteristics on the Fe-W interfaces system

H. Deng, Wangyu Hu, Chao Xu, 2020 .

Effects of substitutional He atoms on the displacement cascades in α-Fe

H. Deng, Wangyu Hu, Nengwen Hu, 2013 .

Retention and diffusion of transmutation H and He atoms in Be12Ti: first-principles calculations

H. Deng, W. Duan, Canglong Wang, 2018, RSC advances.