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Statistical theory for a hydrogen bonding fluid system of A(a)D(d) type (IV): Depletion potential between colloid particles 期刊论文
Science China-Chemistry, 2012, 卷号: 55, 期号: 6, 页码: 1160-1166
作者:  F. Gu;  H. J. Wang;  J. T. Li
收藏  |  浏览/下载：105/0  |  提交时间：2013/02/05
Hydrogen Bonding Fluid  Depletion Potential  Density Functional Theory  Colloid Particle  Fundamental-measure-theory  Density-functional Theory  Hard-sphere  Mixtures  Equation-of-state  Associating Fluids  Forces  Transition  Nonuniform  
Thermoelastic parameter alpha K-T of sodium chloride at high pressure and high temperature 期刊论文
Journal of Physics and Chemistry of Solids, 2012, 卷号: 73, 期号: 8, 页码: 992-998
作者:  X. W. Sun;  X. R. Chen;  J. Zhu;  Q. F. Chen;  L. C. Cai;  F. Q. Jing
收藏  |  浏览/下载：101/0  |  提交时间：2013/02/05
Inorganic Compounds  Ab Initio Calculations  High Pressure  Thermodynamic Properties  Molecular-dynamics Simulation  Density-functional Theory  Equation-of-state  Alkali-halides  Thermodynamic Properties  Elevated-temperatures  Thermal Expansivity  Bulk Modulus  Ionic Solids  Nacl  
Density functional study of the phase diagram and thermodynamic properties of Zr 期刊论文
Computational Materials Science, 2011, 卷号: 50, 期号: 3, 页码: 835-840
作者:  C. E. Hu;  Z. Y. Zeng;  L. Zhang;  X. R. Chen;  L. C. Cai
Adobe PDF(619Kb)  |  收藏  |  浏览/下载：114/0  |  提交时间：2012/04/13
Density Functional Theory  Lattice Dynamics  Thermal Equation Of State  Group-iv Metals  Phonon-dispersion  Bcc Zirconium  Omega-phase  Pressure  Transition  1st-principles  State  Hcp  Ti  
Half-metallic ferromagnetism in rocksalt and zinc-blende MS (M=Li, Na and K): A first-principles study 期刊论文
Journal of Magnetism and Magnetic Materials, 2011, 卷号: 323, 期号: 21, 页码: 2652-2657
作者:  G. Y. Gao;  K. L. Yao;  M. H. Song;  Z. L. Liu
收藏  |  浏览/下载：115/0  |  提交时间：2012/04/13
Half-metallicity  Density Of State  First-principles Calculation  Molecular-beam Epitaxy  
Anisotropy in electronic, optical, and mechanical properties of superhard body-centered tetragonal C-4 phase of carbon 期刊论文
APPLIED PHYSICS LETTERS, 2010, 卷号: 97, 期号: 6, 页码: 3
作者:  Wei, P. Y.;  Sun, Y.;  Chen, X. -Q.;  Li, D. Z.;  Li, Y. Y.
收藏  |  浏览/下载：84/0  |  提交时间：2021/02/02
adsorption  anisotropic media  carbon  compressibility  density functional theory  equations of state  optical properties  order-disorder transformations  valence bands  
Anisotropy in electronic, optical, and mechanical properties of superhard body-centered tetragonal C-4 phase of carbon 期刊论文
APPLIED PHYSICS LETTERS, 2010, 卷号: 97, 期号: 6, 页码: 3
作者:  Wei, P. Y.;  Sun, Y.;  Chen, X. -Q.;  Li, D. Z.;  Li, Y. Y.
收藏  |  浏览/下载：92/0  |  提交时间：2021/02/02
adsorption  anisotropic media  carbon  compressibility  density functional theory  equations of state  optical properties  order-disorder transformations  valence bands  
Anisotropy in electronic, optical, and mechanical properties of superhard body-centered tetragonal C-4 phase of carbon 期刊论文
APPLIED PHYSICS LETTERS, 2010, 卷号: 97, 期号: 6, 页码: 3
作者:  Wei, P. Y.;  Sun, Y.;  Chen, X. -Q.;  Li, D. Z.;  Li, Y. Y.
收藏  |  浏览/下载：92/0  |  提交时间：2021/02/02
adsorption  anisotropic media  carbon  compressibility  density functional theory  equations of state  optical properties  order-disorder transformations  valence bands  
Anisotropy in electronic, optical, and mechanical properties of superhard body-centered tetragonal C(4) phase of carbon 期刊论文
Applied Physics Letters, 2010, 卷号: 97, 期号: 6
作者:  P. Y. Wei;  Y. Sun;  X. Q. Chen;  D. Z. Li;  Y. Y. Li
Adobe PDF(741Kb)  |  收藏  |  浏览/下载：168/0  |  提交时间：2012/04/13
Adsorption  Anisotropic Media  Carbon  Compressibility  Density  Functional Theory  Equations Of State  Optical Properties  Order-disorder Transformations  Valence Bands  Molecular-dynamics  Metals  
Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2008, 卷号: 129, 期号: 23, 页码: 12
作者:  Hu, Chao-Hao;  Oganov, A. R.;  Wang, Y. M.;  Zhou, H. Y.;  Lyakhov, A.;  Hafner, J.
收藏  |  浏览/下载：99/0  |  提交时间：2021/02/02
ab initio calculations  beryllium compounds  crystal structure  density functional theory  desorption  energy gap  enthalpy  ground states  heat of formation  high-pressure solid-state phase transformations  hydrogen storage  lithium compounds  space groups  
Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2008, 卷号: 129, 期号: 23, 页码: 12
作者:  Hu, Chao-Hao;  Oganov, A. R.;  Wang, Y. M.;  Zhou, H. Y.;  Lyakhov, A.;  Hafner, J.
收藏  |  浏览/下载：82/0  |  提交时间：2021/02/02
ab initio calculations  beryllium compounds  crystal structure  density functional theory  desorption  energy gap  enthalpy  ground states  heat of formation  high-pressure solid-state phase transformations  hydrogen storage  lithium compounds  space groups