Stability and fracture mechanism of α-Fe/V6C5 interface in high vanadium Fe-based alloys by first-principles calculations

[1]  Yunxuan Zhou,et al.  Probing the stability, adhesion strength, and fracture mechanism of Mg/Al2Y interfaces via first-principles calculations , 2022, Materials Today Communications.

[2]  Shizhong Wei,et al.  First-Principles Calculations of Thermal and Electrical Transport Properties of bcc and fcc Dilute Fe–X (X = Al, Co, Cr, Mn, Mo, Nb, Ni, Ti, V, and W) Binary Alloys , 2021, Metals.

[3]  Zi-kui Liu,et al.  Thermodynamic properties of the Yb-Sb system predicted from first-principles calculations , 2021 .

[4]  Yunxuan Zhou,et al.  Probing the mechanical properties of ordered and disordered Pt-Ir alloys by first-principles calculations , 2021, Physics Letters A.

[5]  Ke Yang,et al.  Antibacterial mechanism of Cu-bearing 430 ferritic stainless steel , 2021, Rare Metals.

[6]  Hong Wu,et al.  Wear properties of high-manganese steel strengthened with nano-sized V2C precipitates , 2021 .

[7]  W. Shao,et al.  Cohesion properties and tensile cracking behavior of CrN coating on γ-Fe matrix by first principles study , 2021 .

[8]  Mao-qiu Wang,et al.  Atomistic insight into hydrogen trapping at MC/BCC-Fe phase boundaries: The role of local atomic environment , 2021 .

[9]  W. Shao,et al.  Effects of Y dopant on mechanical properties and electronic structures of M7C3 carbide in Fe-Cr-C hardfacing coating , 2021 .

[10]  Zhi-Qiang Feng,et al.  First-principles calculation of interfacial stability, energy, electronic properties, ideal tensile strength and fracture toughness of SiC/BN interface , 2021, Applied Physics A.

[11]  W. M. Rainforth,et al.  Facile route to bulk ultrafine-grain steels for high strength and ductility , 2020, Nature.

[12]  Yunxuan Zhou,et al.  Rapid screening of alloy elements to improve the elastic properties of dilute Pt-based alloys: High-throughput first-principles calculations and modeling , 2020, Journal of Applied Physics.

[13]  I. Petrov,et al.  Surface and segregation energies of Ag based alloys with Ni, Co and Fe: Direct experimental measurement and DFT study , 2020 .

[14]  S. E. Offerman,et al.  Evolution of the precipitate composition during annealing of vanadium micro-alloyed steels by in-situ SANS , 2020, Acta Materialia.

[15]  Sirong Yu,et al.  Zn–Fe and Y-modified Zn–Fe coatings on 42CrMo steel via pack cementation , 2020, Rare Metals.

[16]  Yunhua Xu,et al.  Preparation of V8C7-Fe/iron dual-scale composite via two-step in situ reaction , 2020 .

[17]  Yefei Li,et al.  A comparable study of Fe//MCs (M = Ti, V) interfaces by first-principles method: The chemical bonding, work of adhesion and electronic structures , 2020 .

[18]  Yanjing Su,et al.  Study of the stability of α-Fe/MnS interfaces from first principles and experiment , 2020 .

[19]  M. Mrovec,et al.  Density functional theory calculations of iron - vanadium carbide interfaces and the effect of hydrogen , 2020, International Journal of Hydrogen Energy.

[20]  Yimin Gao,et al.  First-principles calculation on the adhesion strength, fracture mechanism, interfacial bonding of the NiTi (111)//α-Al2O3 (0001) interfaces , 2019 .

[21]  X. Ren,et al.  Microstructure and wear resistance of (Nb,Ti)C carbide reinforced Fe matrix coating with different Ti contents and interfacial properties of (Nb,Ti)C/α-Fe , 2019, Applied Surface Science.

[22]  C. Shi,et al.  Interface intrinsic strengthening mechanism on the tensile properties of Al2O3/Al composites , 2019, Computational Materials Science.

[23]  Gang Wang,et al.  Enhanced Cu/graphene adhesion by doping with Cr and Ti: A first principles prediction , 2019, Transactions of Nonferrous Metals Society of China.

[24]  H. Fu,et al.  Adhesion at cerium doped metal-ceramic α-Fe/WC interface: A first-principles calculation , 2019, Journal of Rare Earths.

[25]  Jing Feng,et al.  Tailoring the anisotropic mechanical properties of hexagonal M7X3 (M=Fe, Cr, W, Mo; X=C, B) by multialloying , 2019, Acta Materialia.

[26]  Jijun Zhao,et al.  Vanadium carbide coating as hydrogen permeation barrier: A DFT study , 2019, International Journal of Hydrogen Energy.

[27]  Yang Li,et al.  Mechanical properties of Fe-based amorphous–crystalline composite: a molecular dynamics simulation and experimental study , 2018, Rare Metals.

[28]  Zhiwei Liu,et al.  Revealing the novel fracture mechanism of the interfaces of TiB2/Fe composite from a first principles investigation , 2018, Acta Materialia.

[29]  J. Takahashi,et al.  Origin of hydrogen trapping site in vanadium carbide precipitation strengthening steel , 2018, Acta Materialia.

[30]  Yunhua Xu,et al.  Microstructural characterization of a V2C and V8C7 ceramic-reinforced Fe substrate surface compound layer by EBSD and TEM , 2018 .

[31]  X. Chong,et al.  Exploring the intrinsic ductile metastable Fe-C compounds: Complex chemical bonds, anisotropic elasticity and variable thermal expansion , 2018 .

[32]  Yuanhua Lin,et al.  Influence of doping concentration on mechanical properties of Mo2FeB2 alloyed with Cr and Ni from first-principle calculations , 2018 .

[33]  H. Cui,et al.  First-principles study of adhesion strength and stability of the TiB2/TiC interface in composite materials , 2018 .

[34]  Jianhong Dong,et al.  Adhesion strength and stability of TiB2/TiC interface in composite coatings by first principles calculation , 2017 .

[35]  X. Ren,et al.  Investigation on grain refinement mechanism of Ni-based coating with LaAlO3 by first-principles , 2016 .

[36]  M. Górny,et al.  Influence of carbides morphology on the mechanical properties for Fe-C-V alloys , 2016 .

[37]  Yip-Wah Chung,et al.  Investigation of hardness and fracture toughness properties of Fe/VC multilayer coatings with coherent interfaces , 2016 .

[38]  Zhi-Qian Chen,et al.  First-principles study on the stability and electronic structure of Mg/ZrB2 interfaces , 2016, Science China Materials.

[39]  Hongquan Song,et al.  Atomic Study of Semi-Coherent Interfacial Structure at Fe[110]/TMC[001] (TM=V, Nb and Ta) Interfaces , 2014 .

[40]  Pengfei Guo,et al.  First-principles calculation on β-SiC(111)/α-WC(0001) interface , 2014 .

[41]  M. Zhang,et al.  First-principle study of adhesion, wetting and bonding on Al/Al3V(001) interface , 2014 .

[42]  L. Yuping,et al.  The tensile properties and fracture of the Ni/Cr2O3 interface: First principles simulation , 2014 .

[43]  S. G. Srinivasan,et al.  Unexpected strain-stiffening in crystalline solids , 2013, Nature.

[44]  Pil-Ryung Cha,et al.  First-Principles Study of the Interfaces between Fe and Transition Metal Carbides , 2013 .

[45]  Yimin Gao,et al.  Theoretical calculations on the adhesion, stability, electronic structure, and bonding of Fe/WC interface , 2011 .

[46]  Kaoru Nakamura,et al.  First-principles study of structure, vacancy formation, and strength of bcc Fe/V4C3 interface , 2011 .

[47]  W. Jung,et al.  Ab initio calculation of interfacial energies between transition metal carbides and fcc iron , 2010 .

[48]  J. Yang,et al.  Precipitation hardening of high-strength low-alloy steels by nanometer-sized carbides , 2009 .

[49]  K. Tsuzaki,et al.  Inverse Temperature Dependence of Toughness in an Ultrafine Grain-Structure Steel , 2008, Science.

[50]  Adam Kiejna,et al.  Structural, electronic, and magnetic properties of bcc iron surfaces , 2007 .

[51]  Sunghak Lee,et al.  Effects of tempering on microstructure, hardness, and fracture toughness of VC/steel surface composite fabricated by high-energy electron beam irradiation , 2006 .

[52]  W. Jung,et al.  An ab initio study of the energetics for interfaces between group V transition metal Nitrides and bcc iron , 2006 .

[53]  Tadashi Furuhara,et al.  Effect of matrix recrystallization on morphology, crystallography and coarsening behavior of vanadium carbide in austenite , 2004 .

[54]  Donald J. Siegel,et al.  Ab initio study of Al-ceramic interfacial adhesion , 2003 .

[55]  David Roundy,et al.  Ideal strength of bcc molybdenum and niobium , 2002 .

[56]  P. Ettmayer,et al.  Phase transformations in non-stoichiometric vanadium carbide , 1999 .

[57]  Wang,et al.  Generalized gradient approximation for the exchange-correlation hole of a many-electron system. , 1996, Physical review. B, Condensed matter.

[58]  Jan Almlöf,et al.  General methods for geometry and wave function optimization , 1992 .

[59]  D. Vanderbilt,et al.  Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.

[60]  Martin,et al.  Quantum-mechanical theory of stress and force. , 1985, Physical review. B, Condensed matter.

[61]  H. Monkhorst,et al.  SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .

[62]  P. Liang,et al.  Extraordinary toughening enhancement in nonstoichiometric vanadium carbide , 2022 .