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Atomic bonding and electronic stability of the binary sigma phase 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 卷号: 811, 页码: 8
作者:  Liu, Wei;  Lu, Xiao-Gang;  Hu, Qing-Miao;  Wang, Hao;  Liu, Yi;  Boulet, Pascal;  Record, Marie-Christine
收藏  |  浏览/下载：117/0  |  提交时间：2021/02/02
sigma phase  atomic bonding  electronic stability  DOS  ELF  first-principles calculations  
Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study 期刊论文
JOURNAL OF MATERIALS SCIENCE, 2018, 卷号: 53, 期号: 10, 页码: 7493-7505
作者:  Wang, WY;  Zhang, Y;  Li, JS;  Zou, CX;  Tang, B;  Wang, H;  Lin, DY;  Wang, J;  Kou, HC;  Xu, DS;  Li, JS (reprint author), Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China.
收藏  |  浏览/下载：143/0  |  提交时间：2018/06/05
Beta-titanium Alloy  Total-energy Calculations  Close-packed Metals  Wave Basis-set  Deformation Mechanism  Electronic-structures  Phase-stability  Lattice Misfit  Alpha  Mg  
Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study 期刊论文
Physical Chemistry Chemical Physics, 2015, 卷号: 17, 期号: 15, 页码: 9997-10003
作者:  T.;  Wang Hu, J. M.;  Zhang, H.;  Li, Z. J.;  Hu, M. M.;  Wang, X. H.
收藏  |  浏览/下载：247/0  |  提交时间：2015/05/08
Transition-metal Carbides  2-dimensional Titanium Carbide  High  Volumetric Capacitance  Li-ion Batteries  Electronic-properties  Max  Phases  Relative Stability  1st Principles  Ti3alc2  Mxene  
Influences of alloying elements and oxygen on the stability and elastic properties of Mg17Al12 期刊论文
Journal of Alloys and Compounds, 2014, 卷号: 595, 页码: 142-147
作者:  J. H. Dai;  Y. Song;  R. Yang
收藏  |  浏览/下载：190/0  |  提交时间：2014/04/18
Mg17al12  First Principles  Elastic Properties  Stability  Az91 Magnesium Alloy  Al-ca Alloys  Mechanical-properties  Mg-al  Intermetallic Compounds  1st-principles Calculations  Biomedical  Applications  Structural Stability  Corrosion-resistance  Electronic-structure  
Ab initio investigation of ScMn2-H system 期刊论文
Optoelectronics and Advanced Materials-Rapid Communications, 2014, 卷号: 8, 期号: 3-4, 页码: 292-299
作者:  X. M. Du;  P. Ma;  W. D. Erdong
收藏  |  浏览/下载：129/0  |  提交时间：2014/07/03
Scmn2hx  Hydrogen Site  Stability  Electronic Structure  First-principles Calculations  Hydrogen Absorbing Properties  Brillouin-zone Integrations  Electronic-structure  Deuterium Atoms  Phase  Alloy  Hydrides  Storage  
Synthesis of Cu2O Nanospheres Decorated with TiO2 Nanoislands, Their Enhanced Photoactivity and Stability under Visible Light Illumination, and Their Post-illumination Catalytic Memory 期刊论文
Acs Applied Materials & Interfaces, 2014, 卷号: 6, 期号: 8, 页码: 5629-5639
作者:  L. M. Liu;  W. Y. Yang;  Q. Li;  S. A. Gao;  J. K. Shang
收藏  |  浏览/下载：150/0  |  提交时间：2014/07/03
Cu2o/tio2 Composite Photocatalyst  P-n Heterojunction  Visible-light-activated Photocatalysis  Enhanced Performance/stability  Catalytic Memory  Intensity Actinic Light  Photocatalytic Activity  Electronic-structure  Cuprous Oxides  Copper-oxide  Core-shell  Cuo  Irradiation  Cu2o/tio2  Photodegradation  
Pressure induced metallization of SiH4(H-2)(2) via first-principles calculations 期刊论文
Computational Materials Science, 2014, 卷号: 88, 页码: 116-123
作者:  Y. K. Wei;  N. N. Ge;  G. F. Ji;  X. R. Chen;  L. C. Cai;  D. Q. Wei
收藏  |  浏览/下载：111/0  |  提交时间：2014/07/03
Structure  X-ray Diffraction Data  Phonon Dispersion Curves  Band  Structures  Metallization Mechanism  1st Principles  Electronic-properties  Molecular-hydrogen  Phase-stability  Superconductivity  Gpa  Temperature  Crystal  Methane  Silane  
First-principles calculations on structural and electronic properties of Al18Mg3M2 phases (M = Sc, Ti, Cr, Mn and Zr) 期刊论文
Optoelectronics and Advanced Materials-Rapid Communications, 2014, 卷号: 8, 期号: 9-10, 页码: 916-920
作者:  X. M. Du;  Z. B. Dong;  P. Ma;  E. D. Wu
收藏  |  浏览/下载：136/0  |  提交时间：2015/01/14
Al18mg3m2 Compounds  First-principle Calculation  Stability  Electronic  Structure  Brillouin-zone Integrations  Scandium  Systems  
Theoretical characterization on intrinsic ferrimagnetic phase in nanoscale laminated Cr2GeC 期刊论文
Solid State Communications, 2013, 卷号: 174, 页码: 43-49
作者:  N. Li;  C. C. Dharmawardhana;  K. L. Yao;  W. Y. Ching
收藏  |  浏览/下载：212/0  |  提交时间：2013/12/24
Max Phase  Structure Property  Electronic Structure  Mechanical-properties  Electronic-structure  Elastic-moduli  Stability  Ni3al  Pseudopotentials  1st-principles  Pressure  Alloys  Cr2nb  
First-principles study on the (111) surface of half-metallic rocksalt VPo 期刊论文
Solid State Communications, 2012, 卷号: 152, 期号: 14, 页码: 1244-1248
作者:  J. M. K. Al-zyadi;  G. Y. Gao;  K. L. Yao
收藏  |  浏览/下载：103/0  |  提交时间：2013/02/05
Electronic Band Structure  Magnetic Properties  Half-metallic  Ferromagnetism  First-principles Calculation  Ferromagnetism  Stability  Cr  Temperature