P. Peng

发表

First-principles Study on Electronic and Optical Properties of La-doped Zns

Yun Zeng, Wei‐Qing Huang, Lishan Peng, 2010 .

Stacking fault energy and ductility in a new zirconium alloys: A combined experimental and first-principles study

P. Peng, Dianwu Zhou, H. Wang, 2022, Computational Materials Science.

Research on the removal mechanism of antimony on α-MnO2 nanorod in aqueous solution: DFT + U method.

Lixia Yang, Guifa Li, Shi-qiang Lu, 2018, Journal of hazardous materials.

Site preference of Re in NiAl and valence band structure of NiAl containing Re: First-principles study and photoelectron spectrum

M. Dargusch, X. Yao, J. –. Liang, 2009 .

Antimony Removal from Aqueous Solution Using Novel α-MnO2 Nanofibers: Equilibrium, Kinetic, and Density Functional Theory Studies

J. Qu, J. Crittenden, Chengzhi Hu, 2017 .

Interfacial Interactions in Monolayer and Few-Layer SnS/CH3 NH3 PbI3 Perovskite van der Waals Heterostructures and Their Effects on Electronic and Optical Properties.

Wei‐Qing Huang, Zengxi Wei, Wangyu Hu, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Enhanced photocatalytic performance of an Ag3PO4 photocatalyst via fullerene modification: first-principles study.

Wei‐Qing Huang, Wangyu Hu, Liang Xu, 2016, Physical chemistry chemical physics : PCCP.

Non-covalent functionalization of WS2 monolayer with small fullerenes: tuning electronic properties and photoactivity.

Wei‐Qing Huang, Wangyu Hu, Gui‐Fang Huang, 2016, Dalton transactions.

Noncovalent Functionalization of Monolayer MoS2 with Carbon Nanotubes: Tuning Electronic Structure and Photocatalytic Activity

Wei‐Qing Huang, Wangyu Hu, Gui‐Fang Huang, 2017 .

Structural evolutions and hereditary characteristics of icosahedral nano-clusters formed in Mg70Zn30 alloys during rapid solidification processes

Q. Xie, Hai-rong Liu, Z. Hou, 2017, Scientific Reports.

Simultaneous covalent and noncovalent carbon nanotube/Ag3PO4 hybrids: new insights into the origin of enhanced visible light photocatalytic performance.

Wei‐Qing Huang, Wangyu Hu, Gui‐Fang Huang, 2017, Physical chemistry chemical physics : PCCP.

Monolayer Phosphorene–Carbon Nanotube Heterostructures for Photocatalysis: Analysis by Density Functional Theory

Wei‐Qing Huang, Wangyu Hu, Gui‐Fang Huang, 2019, Nanoscale Research Letters.

Correlation between the chemical order and nature property of Cu-centered Cu-Zr icosahedral clusters

P. Peng, Yuan-qi Jiang, 2018 .

Configuration evolution of Aln(n=3,4,6,13,19) clusters studied using linear synchronous transit method

Z. Tian, Guifa Li, Shao-chang Han, 2006 .

Wetting mechanism of CMAS melt on YSZ surface at high temperature: First-principles calculation

Huijun Li, Zheng Chen, Guifa Li, 2019, Applied Surface Science.

Dramatically Enhanced Visible Light Response of Monolayer ZrS2 via Non-covalent Modification by Double-Ring Tubular B20 Cluster

Wei‐Qing Huang, Gui‐Fang Huang, Haojun Yang, 2016, Nanoscale Research Letters.

A comparative study on local atomic configurations characterized by cluster-type-index method and Voronoi polyhedron method

K. Dong, Z. Tian, L. Kong, 2016 .

Different structural transitions of rapidly supercooled tantalum melt under pressure.

Z. Tian, D. Wen, Yong-Chao Liang, 2020, Physical chemistry chemical physics : PCCP.

Bismuthene from sonoelectrochemistry as a superior anode for potassium-ion batteries

Bingan Lu, Jianwen Wang, Lu Huang, 2020 .

Arsenic adsorption on α-MnO2 nanofibers and the significance of (1 0 0) facet as compared with (1 1 0)

Huijuan Liu, J. Qu, J. Crittenden, 2018 .

Stabilization of low-valence transition metal towards advanced catalytic effects on the hydrogen storage performance of magnesium hydride

Xuebin Yu, Shuai Yan, Xiaojie Zhou, 2020 .

Valence band structure of the NiAl–Mo alloy from the photoelectron spectrum

M. Dargusch, P. Peng, X. Yao, 2010 .

Copper‐Catalyzed Oxidative C(sp3)−H/N−H Cross‐Coupling of Hydrocarbons with P(O)−NH Compounds: the Accelerating Effect Induced by Carboxylic Acid Coproduct

S. Yin, C. Au, Renhua Qiu, 2019, Advanced Synthesis & Catalysis.

Novel “loose” GO/MoS2 composites membranes with enhanced permeability for effective salts and dyes rejection at low pressure

G. Zeng, Shuangyan Huan, Hongyu Liu, 2019, Journal of Membrane Science.

Evolution of local atomic structures during rapid solidification of liquid metal W

Z. Tian, D. Wen, P. Peng, 2018, Modern Physics Letters B.

Molecular dynamics study on microstructural evolution during crystallization of rapidly supercooled zirconium melts

Z. Tian, Z. Hou, P. Peng, 2016 .

Evolution Mechanism of Metallic Dioxide MO2 (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research

Guifa Li, Shi-qiang Lu, Haizhong Zheng, 2018 .

Solar radiation shielding properties of transparent LaB6 filters through experimental and first-principles calculation methods

Lihua Xiao, J. Ran, D. Tang, 2016 .

Comparison of valence-band structures of NiAl alloy containing Cr and Ti: Photoelectron spectrum and first-principles calculations

M. Dargusch, Xing Sun, X. Yao, 2010 .

Nanometer effect promoting arsenic removal on α-MnO2 nano-surface in aqueous solution: DFT+U research

Lixia Yang, Guifa Li, Haizhong Zheng, 2021, Environmental Science and Pollution Research.

High-temperature oxidation resistance of the Ni60Ti alloy: An experimental and first-principles study

Guifa Li, Shi-qiang Lu, P. Peng, 2017 .

Strain effect on structural and dehydrogenation properties of MgH2 hydride from first-principles calculations

Zengsheng Ma, Y. Zhou, J. Zhang, 2013 .

Strain tuned dehydrogenation thermodynamics of magnesium based hydride: A first principle study

Jian Chen, Mingjun Zhang, Jian-min Zhang, 2015 .

First-principles investigation of Mg2Ni phase and high/low temperature Mg2NiH4 complex hydrides

J. S. Liu, Jianbo Liu, P. Peng, 2009 .

Enhanced hydrogen diffusion in magnesium based hydride induced by strain and doping from first principle study

J. Zhang, H. Qu, P. Peng, 2017 .

The correlation between Re and P and their synergetic effect on the rupture strength of the γ-Ni/γ′-Ni3Al interface

Zushu Hu, You-wen Liu, T. Jin, 2012 .

The mechanism of enhanced photocatalytic activity of SnO2 through fullerene modification

Mengqiu Long, Wei‐Qing Huang, Wangyu Hu, 2017 .

Diverse and tunable electronic structures of single-layer metal phosphorus trichalcogenides for photocatalytic water splitting.

Li‐Min Liu, Jian Liu, W. Lau, 2014, The Journal of chemical physics.

Structural, elastic and electronic properties of θ (Al2Cu) and S (Al2CuMg) strengthening precipitates in Al–Cu–Mg series alloys: First-principles calculations

J. Zhang, P. Peng, Y. Huang, 2012 .

First-principles prediction of solar radiation shielding performance for transparent windows of GdB6

Lihua Xiao, J. Ran, D. Tang, 2016 .

First-principles study of electronic, mechanical and optical properties of mixed valence SmB6

Lihua Xiao, D. Tang, Yuchang Su, 2017 .

Study on the electronic structure and the optical performance of YB6 by the first-principles calculations

Ruifeng Liu, Lihua Xiao, Sainan Liu, 2011 .

Effect of Fe doping on structural, elastic and electronic properties of B2–ZrCu phase under hydrostatic pressure: A first-principles study

M. Tan, Yong Zhang, X. Fu, 2021 .

Enhanced permeability of rGO/S-GO layered membranes with tunable inter-structure for effective rejection of salts and dyes

G. Zeng, Shuangyan Huan, Dong-bo Wang, 2019, Separation and Purification Technology.

Band gap engineering by lanthanide doping in the photocatalyst LaOF: First-principles study

Wei‐Qing Huang, Gui‐Fang Huang, Jinlin Long, 2014 .

Effects of Ce and La elements on interfacial bonding, thermal damage and mechanical performance of brazed diamonds with Ni Cr filler alloy

Qi Xu, Xiaojie Zhou, Yongle Hu, 2021 .

Study on H atoms diffusion and adsorption properties of MgH2-V systems

P. Peng, Dianwu Zhou, Jinshui Liu, 2008 .

Insight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research

Guifa Li, Shi-qiang Lu, Haizhong Zheng, 2021, Scientific Reports.

A first-principles study on the structural stability of Al2Ca Al4Ca and Mg2Ca phases

Y. Hu, P. Peng, Dianwu Zhou, 2008 .

Structural stability of intermetallic compounds of Mg-Al-Ca alloy

P. Peng, Dianwu Zhou, Jinshui Liu, 2007 .

FIRST--PRINCIPLES CALCULATIONS OF STRUCTURAL STABILITIES AND ELASTIC PROPERTIES OF AB 2 TYPE INTERMETALLICS IN ZA62 MAGNESIUM ALLOY: FIRST--PRINCIPLES CALCULATIONS OF STRUCTURAL STABILITIES AND ELASTIC PROPERTIES OF AB 2 TYPE INTERMETALLICS IN ZA62 MAGNESIUM ALLOY

Fuquan Zhang, Shaohua Xu, P. Peng, 2010 .

Microcosmic mechanism of carbon influencing on NiTiNb9 alloy

Guifa Li, Shi-qiang Lu, P. Peng, 2012 .

Thermal stability and elastic properties of Mg3Sb2 and Mg3Bi2 phases from first-principles calculations

J. S. Liu, Jian Liu, Shaohua Xu, 2010 .

Kinetic details of crystallization in supercooled liquid Pb during the isothermal relaxation

Hai-rong Liu, Quan-Hui Liu, Z. Hou, 2012 .

Phase stability, elastic properties and electronic structures of Mg–Y intermetallics from first-principles calculations

Jian Chen, J. Zhang, Mingjun Zhang, 2015 .

Hydrogen storage properties and mechanisms of as-cast, homogenized and ECAP processed Mg98.5Y1Zn0.5 alloys containing LPSO phase

Y. Yao, J. Zhang, Xiaojie Zhou, 2020 .

Interfacial bonding mechanism and adhesive transfer of brazed diamond with Ni-based filler alloy: First-principles and experimental perspective

Qi Xu, Xiaojie Zhou, Yongle Hu, 2019, Carbon.

Origins of high visible light transparency and solar heat-shielding performance in LaB6

Lihua Xiao, Yuchang Su, Xiao-Zhong Zhou, 2012 .

A DFT study on the competition and evolution characteristics between icosahedra and FCC clusters in rapid solidification of liquid Ag

D. Wen, Y. Q. Jiang, P. Peng, 2017 .

A DFT study on the heredity-induced coalescence of icosahedral basic clusters in the rapid solidification

Z. Hou, D. Wen, P. Peng, 2015 .

Mechanism of Superior Visible-Light Photocatalytic Activity and Stability of Hybrid Ag3PO4/Graphene Nanocomposite

Wei‐Qing Huang, Lingling Wang, Liang Xu, 2014 .

In Situ Tuning of Catalytic Activity by Thermoelectric Effect for Ethylene Oxidation

Zhaorong Huang, Jian Liu, P. Peng, 2018, ACS Catalysis.

Site preference of Ru in NiAl and valence band structure of NiAl containing Ru: First-principles study and photoelectron spectrum

M. Dargusch, X. Yao, Han Wei, 2010 .

First-principles investigation of the binary intermetallics in Mg–Al–Sr alloy: Stability, elastic properties and electronic structure

Shaohua Xu, P. Peng, Dianwu Zhou, 2014 .

Thermal stability and elastic properties of Mg2X (X = Si, Ge, Sn, Pb) phases from first-principle calculations

Shaohua Xu, P. Peng, Dianwu Zhou, 2012 .

A first-principles study on electronic structure and elastic properties of Al4Sr, Mg2Sr and Mg23Sr6 phases

P. Peng, Dianwu Zhou, Jinshui Liu, 2011 .

Electronic structure and stability of Mg–Ce intermetallic compounds from first-principles calculations

J. S. Liu, Jian Liu, P. Peng, 2007 .

Mechanical alloying and electronic simulations of 2Mg-Fe mixture powders for hydrogen storage

Songru Li, F. Yang, R. Varin, 2006 .

A synergistic reinforcement of Re and W for ideal shear strengths of γ′-Ni3Al phases

P. Peng, Shuang He, Yi Chen, 2019, Journal of Physics and Chemistry of Solids.

Native vacancy defects in bismuth sulfide

Wei‐Qing Huang, Liang Xu, Gui‐Fang Huang, 2014 .

Formation and magic number characteristics of clusters formed during solidification processes

Aibing Yu, Kejun Dong, Ping Peng, 2007 .

A Calculation Study on the Synthesis Routes of Oh-Al13 Cluster

Jun Wei Liu, Guifa Li, Shi-qiang Lu, 2011 .

Dehydrogenation thermodynamics of magnesium hydride doped with transition metals: Experimental and theoretical studies

Y. Zhou, J. Zhang, P. Peng, 2015 .

Mechanical properties, thermophysical properties and electronic structure of Yb3+ or Ce4+-doped La2Zr2O7-based TBCs

Guifa Li, Haizhong Zheng, Yongxiang Geng, 2022, Journal of Rare Earths.

First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface

A. Soh, Zushu Hu, R. Yang, 2006 .

High-temperature corrosion mechanism of YSZ coatings subject to calcium–magnesium–aluminosilicate (CMAS) deposits: First-principles calculations

Zheng Chen, Guifa Li, Haizhong Zheng, 2017 .

Impact of replacement of Re by W on dislocation slip mediated creeps of γ′-Ni3Al phases

P. Peng, Yun Xu, Jianghua Chen, 2021, Transactions of Nonferrous Metals Society of China.

Effects of high pressure on microstructure evolution and crystallization mechanisms during solidification of nickel

Hai-rong Liu, Z. Hou, P. Peng, 2018 .

Micromechanism in fracture toughness of NbCr2 laves phase improved by nickel alloying: first-principles calculation

Guifa Li, Shi-qiang Lu, P. Peng, 2020 .

Enhanced hydrogen storage properties and mechanisms of magnesium hydride modified by transition metal dissolved magnesium oxides

J. Zhang, Xiaojie Zhou, Linping Yu, 2018, International Journal of Hydrogen Energy.

The short-range order in liquid and A15 crystal of zirconium

Z. Hou, P. Peng, Lin Lang, 2019, Journal of Non-Crystalline Solids.

Impact of Re-clustering on resistances to dislocation slip mediated plastic deformations in γ matrix phases

P. Peng, Zhou Yi, 2020 .

Impact of correlative defects induced by double Re-addition on the ideal shear strength of γ′-Ni3Al phases

P. Peng, Shuang He, Yi Chen, 2018, Computational Materials Science.

Correlation of the heredity of icosahedral clusters with the glass forming ability of rapidly solidified CuxZr100 − x alloys

D. Wen, P. Peng, Yuan-qi Jiang, 2015 .

Simulation study on non-linear effects of initial melt temperatures on microstructures during solidification process of liquid Mg7Zn3 alloy

Hai-rong Liu, Z. Hou, Naiyu Zheng, 2013 .

Nb solution influencing on phase transformation temperature of Ni47Ti44Nb9 alloy

Guifa Li, Shi-qiang Lu, P. Peng, 2014 .

Effective interactions and atomic ordering in Ni-rich Ni-Re alloys

A. Ruban, O. Gorbatov, P. Peng, 2016 .

Influence of icosahedral order on the second peak splitting of pair distribution function for Mg70Zn30 metallic glass

Hai-rong Liu, Qun-yi Zhou, Z. Hou, 2014 .

Rectifying behaviors introduced by nitrogen-vacancy complex in spiral chirality single walled carbon nanotube device

Juan Zhao, Caiping Cheng, P. Peng, 2013 .

Identification of critical nuclei in the rapid solidification via configuration heredity

Rui Yang, P. Peng, Dongsheng Xu, 2021, Journal of physics. Condensed matter : an Institute of Physics journal.

TUNING THE "d0" FERROMAGNETISM IN In2O3 QUANTUM DOTS BY DANGLING BONDS AND VACANCY BASED ON THE FIRST-PRINCIPLE CALCULATION

Li-Ming Tang, P. Peng, Yuan-hong Tang, 2013 .

Enhancement of the hole-induced d0-ferromagnetism in ZnO through compensated donor–acceptor complexes: a first-principles study

Li-Ming Tang, P. Peng, Yuan-hong Tang, 2013 .

Electronic and optical properties of Cr-, B-doped, and (Cr, B)-codoped SrTiO3

Wei‐Qing Huang, Zengxi Wei, Gui‐Fang Huang, 2017 .

Tuning the near-gap electronic structure of Cu2O by anion–cation co-doping for enhanced solar energy conversion

Wei‐Qing Huang, Gui‐Fang Huang, Haojun Yang, 2017 .

Electronic Structures and Photocatalytic Responses of SrTiO3(100) Surface Interfaced with Graphene, Reduced Graphene Oxide, and Graphane: Surface Termination Effect

Wei‐Qing Huang, Liang Xu, Gui‐Fang Huang, 2015 .

Origin of photocatalytic activity of nitrogen-doped germanium dioxide under visible light from first principles

Wei‐Qing Huang, Liang Xu, Gui‐Fang Huang, 2015 .

Single-layer Group-IVB nitride halides as promising photocatalysts

Hao Liu, Li‐Min Liu, Jian Liu, 2014 .

THE ELECTRONIC AND OPTICAL PROPERTIES OF X-DOPED SrTiO3 (X = Rh, Pd, Ag): A FIRST-PRINCIPLES CALCULATIONS

Wei‐Qing Huang, Gui‐Fang Huang, Jinlin Long, 2014 .

Negative differential resistance induced by SiNx co-dopant in armchair graphene nanoribbon

Quan-Hui Liu, Caiping Cheng, P. Peng, 2014 .

Tuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects

Wei‐Qing Huang, Liang Xu, Gui‐Fang Huang, 2015, Scientific Reports.

Quantum transport properties of carbon nanotube with topologic defects

H. Zeng, J. Wei, P. Peng, 2008 .

Ab initio calculations on energetics and electronic structures of cubic Mg3MNi2 (M = Al, Ti, Mn) hydrogen storage alloys

J. Zhang, P. Peng, Dianwu Zhou, 2011 .

Theory-Driven Heterojunction Photocatalyst Design with Continuously Adjustable Band Gap Materials

Wei‐Qing Huang, A. Pan, Wangyu Hu, 2018, The Journal of Physical Chemistry C.

Cs0.33WO3 as a high-performance transparent solar radiation shielding material for windows

Guangdong Zhou, Lihua Xiao, J. Ran, 2018, Journal of Applied Physics.

Theoretical analyses of organic acids assisted surface-catalyzed reduction of CrVI on TiO2 nanowire arrays

Xubiao Luo, S. Luo, Ming Liu, 2016 .

Molecular dynamics simulation for cooling rate dependence of solidification microstructures of silver

Hai-rong Liu, Z. Hou, P. Peng, 2008 .

Simulation study on the formation and transition properties of cluster structures in liquid metals during rapid cooling processes

K. Dong, Hai-rong Liu, P. Peng, 2002 .

Non-linear effects of initial melt temperatures on microstructures and mechanical properties during quenching process of liquid Cu46Zr54 alloy

Hai-rong Liu, Z. Hou, P. Peng, 2015 .

Effect of high pressure on the formation and evolution of clusters during the rapid solidification of zirconium melts

Jian Liu, D. Wen, P. Peng, 2017 .

The effect of cooling rates on hereditary characteristics of icosahedral clusters in rapid solidification of liquid Cu56Zr44 alloys

K. Dong, D. Wen, P. Peng, 2014 .

Effects of pressure on microstructure evolution and mechanical properties of liquid Ni64Zr36 alloy during rapid solidification: A molecular dynamics simulation study

Hai-rong Liu, Z. Hou, P. Peng, 2017 .

Dual role of monolayer MoS2 in enhanced photocatalytic performance of hybrid MoS2/SnO2 nanocomposite

Mengqiu Long, Wei‐Qing Huang, Wangyu Hu, 2016 .

Atomic structure insight into crystallization of undercooled liquid metal Zr during isothermal relaxation processes

D. Wen, P. Peng, Xiongying Dai, 2019, Philosophical Magazine.

Investigation on the electronic structures and optical performances of Si–S codoped anatase TiO 2 by first-principles calculation

Y. H. Tang, Jie Liu, P. Peng, 2016 .

Study on the surface activity of t-YSZ nanomaterials by first-principles calculation

Zheng Chen, Guifa Li, Haizhong Zheng, 2019, Applied Surface Science.

Insights Into Interfacial Interaction and Its Influence on the Electronic and Optical Properties of Two‐Dimensional WS2/TX2CO2 (TX = Ti, Zr) van der Waals Heterostructures

Wei‐Qing Huang, Gui‐Fang Huang, Hong-Yu Wu, 2018, physica status solidi (b).

Near-infrared radiation absorption properties of covellite (CuS) using first-principles calculations

Lihua Xiao, J. Ran, D. Tang, 2016 .

First-principles calculation of dehydrogenating properties of MgH2-V systems

Dianwu Zhou, Jinshui Liu, Ping Peng, 2006 .

Alkali metal silanides α-MSiH3: A family of complex hydrides for solid-state hydrogen storage

J. Zhang, H. Qu, P. Peng, 2017 .

Study of Processability of Cu/Ni Bilayers Using Molecular Dynamics Simulations

W. Xiao, P. Peng, Yan Zhang, 2018 .

Doped effect of Gd and Y elements on corrosion resistance of ZrO2 in CMAS melt: First-principles and experimental study

Zheng Chen, Guifa Li, Haizhong Zheng, 2021, Journal of the European Ceramic Society.

Infiltration mechanism of Ca-Mg-Al-silicate (CMAS) melt on Yttria stabilized zirconia (YSZ) columnar crystal at high temperature: First-principles research

Yuncheng Wang, Guifa Li, Haizhong Zheng, 2020 .

Mechanism of crack nucleation and growth in YSZ thermal barrier coatings corroded by CMAS at high temperatures: First-principles calculation

Zheng Chen, Guifa Li, Hongxia Li, 2018, Corrosion Science.

Electronic properties and photoactivity of monolayer MoS2/fullerene van der Waals heterostructures

Wei‐Qing Huang, Wangyu Hu, Liang Xu, 2016 .

Freezing structures of free silver nanodroplets: A molecular dynamics simulation study

A. Yu, K. Dong, Hai-rong Liu, 2009 .

First-principles investigation on solar radiation shielding performance of rutile VO2 filters for smart windows

Lihua Xiao, J. Ran, Yuchang Su, 2016 .

Effects of nitrogen substitutional doping on the electronic transport of carbon nanotube

H. Zeng, J. Wei, P. Peng, 2008 .

Effect of Er dopant on the corrosion resistance of YSZ in CMAS melt: experimental and first-principles study

Zheng Chen, Guifa Li, Haizhong Zheng, 2021, Journal of Materials Science.

Band structure engineering of monolayer MoS2: a charge compensated codoping strategy

Wei‐Qing Huang, Liang Xu, Gui‐Fang Huang, 2015 .

Magnetic properties of NI-doped ZnS: First-principles study

Hai-Qing Xie, P. Peng, Junlong Tang, 2015 .

Crystallization characteristics in supercooled liquid zinc during isothermal relaxation: A molecular dynamics simulation study

Hai-rong Liu, Z. Hou, P. Peng, 2016, Scientific Reports.

Hydrogen-substituted graphdiyne/graphene as an sp/sp2 hybridized carbon interlayer for lithium-sulfur batteries.

Shaoming Huang, Zhi Yang, Xuemei Zhou, 2021, Nanoscale.

Predictions of solar radiation shielding properties of KB6 from first principles

Lihua Xiao, J. Ran, Yike Liu, 2016 .

Electronic structures and optical properties of two-dimensional ScN and YN nanosheets

Li‐Min Liu, Hai-Bin Zhang, Jian Liu, 2014 .

The preference of synthesis modes and routes of stable Aln+m (n + m ≤ 13) clusters

K. Dong, P. Peng, Ze-an Tian, 2009 .

An interplay of sulfur and phosphorus at the γ-Ni/γ′-Ni3Al interface

Zushu Hu, P. Peng, Yao Chen, 2014 .

Site preference of S-doping and its influence on the properties of a Ni/Ni3Al interface

X. Sun, D. Wen, P. Peng, 2011 .

Correlation between the chemical short-range order and binding energy of Cu-centred CunZr13−n(n = 6,7,8,9) icosahedral clusters in metallic glass

D. Wen, P. Peng, Yuan-qi Jiang, 2018 .

Predictions of electronic structures and optical performance of potential near infrared absorber Sn0.33WO3

Lihua Xiao, J. Qin, Yi Yuan, 2019, AIP Advances.

Formation and evolution of nano-clusters in a large-scale system of Cu–Zr alloy during rapid solidification process

Hai-rong Liu, Z. Hou, P. Peng, 2015 .

Enhancement of transport properties introduced complex defect in (6, 3) carbon nanotubes

Quanhui Liu, Caiping Cheng, P. Peng, 2015 .

Effects of nitrogen in Stone-Wales defect on the electronic transport of carbon nanotube

H. Zeng, J. Wei, Zhiyong Wang, 2007 .

Derivative effect of laser cladding on interface stability of YSZ@Ni coating on GH4169 alloy: An experimental and theoretical study

Guifa Li, Haizhong Zheng, Bingtian Li, 2018 .

Nearly golden-ratio order in Ta metallic glass

P. Peng, Yuan-qi Jiang, 2020 .

Effects of S/Ce-codoping on electronic structures and optical properties of anatase TiO2 from density functional theory calculations

Jian Liu, P. Peng, Shijie Zhou, 2015 .

First‐principles investigation of H2O adsorption on a BN co‐doped nanotube

H. Zeng, J. Wei, Junwu Liang, 2012 .

Electronic and optical properties of the H2O adsorbed the B-N-C nanotubes

H. Zeng, J. Wei, Junwu Liang, 2011 .

Effect of intrinsic point-defect complex on elastic properties of γ′-Ni3Al phases

P. Peng, Haixin Luo, Yanru Luo, 2021 .

Micromechanism of Cu and Fe alloying process on the martensitic phase transformation of NiTi-based alloys: First-principles calculation

G. F. Li, P. Peng, G. Ying, 2015, Journal of Structural Chemistry.

Cohesive mechanism of the FeCr/Ni Interface: A first-principles study

Guifa Li, Haizhong Zheng, Lingling Xiong, 2016, Metals and Materials International.

Adsorption and diffusion behaviors of Ni-based filler elements on diamond surface

Qi Xu, K. Tang, Xiaojie Zhou, 2020, Journal of Alloys and Compounds.

Structural stability of characteristic interface for NiTi/Nb Nanowire: First-Principle study

Guifa Li, Haizhong Zheng, P. Peng, 2015, Metals and Materials International.

Mechanism of surface effect and selective catalytic performance of MnO 2 nanorod: DFT+U study

Zheng Chen, Guifa Li, Haizhong Zheng, 2017 .

Electronic and optical properties of vacancy-doped WS2 monolayers

H. Zeng, Q. Wei, J. Wei, 2012 .

Simulation study of size distributions and magic number sequences of clusters during the solidification process in liquid metal Na

A. Yu, K. Dong, Hai-rong Liu, 2009 .

Dual functions of 2D WS2 and MoS2–WS2 monolayers coupled with a Ag3PO4 photocatalyst

Wei‐Qing Huang, Zengxi Wei, Wangyu Hu, 2016 .

Simultaneous dispersive and covalent monolayer MoS2/TiO2 cluster heterostructures: Insights into their enhanced photocatalytic activity

Wei‐Qing Huang, Wangyu Hu, Guiyan Wang, 2018, Superlattices and Microstructures.

Microstructural evolution and martensitic transformation mechanisms during solidification processes of liquid metal Pb

Z. Hou, P. Peng, Z. Tian, 2012 .

First-principle investigation of bismuth segregation at Σ5 (012) grain-boundaries in nickel

H. Zhuang, P. Peng, Dianwu Zhou, 2006 .

First-principles investigation of Mg2THy (T=Ni, Co, Fe) complex hydrides

J. S. Liu, P. Peng, Dianwu Zhou, 2008 .

Size distributions and magic number characteristics of cluster configurations formed during solidification processes of liquid metal Al

K. Dong, Hai-rong Liu, P. Peng, 2006 .

First Principles Study on the Electronic Structure and Optical Properties of La Doped YB6 Crystals

Lihua Xiao, Jian Zhou, Qiuyue Li, 2021, Materials Science.