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CPA descriptions of random Cu-Au alloys in comparison with SQS approach 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 128, 页码: 302-309
作者:  Tian, Li-Yun;  Ye, Li-Hua;  Hu, Qing-Miao;  Lu, Song;  Zhao, Jijun;  Vitos, Levente;  Tian, LY (reprint author), Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
收藏  |  浏览/下载：123/0  |  提交时间：2017/08/17
Local Lattice Distortion  Formation Enthalpy  Elastic Constant  Special Quasi-random Structure (Sqs)  Cu-au Alloys  
Molar heat capacities and standard molar enthalpy of formation of pyrimethanil butanedioic salt 期刊论文
Journal of Thermal Analysis and Calorimetry, 2014, 卷号: 117, 期号: 3, 页码: 1335-1340
作者:  M. H. Wang;  H. Lei;  J. Zhang;  Z. X. Hou;  Y. Seki;  Y. Sawada;  S. H. Wang
收藏  |  浏览/下载：131/0  |  提交时间：2015/01/14
Pyrimethanil Butanedioic Salt  Heat Capacity  Thermodynamic Functions  Standard Molar Enthalpy Of Formation  Thermodynamic Properties  Adiabatic Calorimeter  Crystalline  
Heat capacities and standard molar enthalpy of formation of pyrimethanil maleic salt and pyrimethanil fumaric salt 期刊论文
Journal of Thermal Analysis and Calorimetry, 2013, 卷号: 114, 期号: 1, 页码: 313-319
作者:  M. H. Wang;  H. Lei;  Z. X. Hou;  S. H. Wang
收藏  |  浏览/下载：116/0  |  提交时间：2013/12/24
Pyrimethanil Maleic Salt  Pyrimethanil Fumaric Salt  Heat Capacity  Thermodynamic Functions  Standard Molar Enthalpy Of Formation  Thermodynamic Properties  Adiabatic Calorimeter  Crystalline  
Modified Miedema Model for Component Segregation of Nano Ti Binary Alloys 期刊论文
RARE METAL MATERIALS AND ENGINEERING, 2010, 卷号: 39, 期号: 7, 页码: 1175-1179
作者:  Xie Bin;  Liao Shuzhi;  Chen Jia;  Lue Yunbin;  Peng Haojun;  Wang Xiaoli;  Zhang Chun;  Xie Haowen;  Ouyang Yifang;  Zhang Bangwei
收藏  |  浏览/下载：109/0  |  提交时间：2021/02/02
nano Ti binary alloy  modified Miedema model  formation enthalpy  component segregation  
Modified Miedema Model for Component Segregation of Nano Ti Binary Alloys 期刊论文
RARE METAL MATERIALS AND ENGINEERING, 2010, 卷号: 39, 期号: 7, 页码: 1175-1179
作者:  Xie Bin;  Liao Shuzhi;  Chen Jia;  Lue Yunbin;  Peng Haojun;  Wang Xiaoli;  Zhang Chun;  Xie Haowen;  Ouyang Yifang;  Zhang Bangwei
收藏  |  浏览/下载：105/0  |  提交时间：2021/02/02
nano Ti binary alloy  modified Miedema model  formation enthalpy  component segregation  
Formation Enthalpy of Medical Ti-Based Alloys Calculated by Modified Miedema Model 期刊论文
RARE METAL MATERIALS AND ENGINEERING, 2009, 卷号: 38, 期号: 7, 页码: 1198-1202
作者:  Peng Haojun;  Liao Shuzhi;  Chen Jia;  Wang Xiaoli;  Zhang Chun;  Xie Haowen;  Ouyang Yifang;  Zhang Bangwei
收藏  |  浏览/下载：97/0  |  提交时间：2021/02/02
medical Ti-based alloy  formation enthalpy  modified Miedema model  
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  
Crystal structure prediction of LiBeH(3) using ab initio total-energy calculations and evolutionary simulations 期刊论文
Journal of Chemical Physics, 2008, 卷号: 129, 期号: 23
作者:  C. H. Hu;  A. R. Oganov;  Y. M. Wang;  H. Y. Zhou;  A. Lyakhov;  J. Hafner
Adobe PDF(813Kb)  |  收藏  |  浏览/下载：84/0  |  提交时间：2012/04/13
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  Hydrogen-storage Materials  Density-functional Calculations  Lithium-beryllium Hydrides  Augmented-wave Method  Light-metal Hydrides  Electronic-structure  Aluminum Hydrides  Phase-transition  Stability  Csmgh3  
Standard enthalpies of formation of finite-length (5,5) single-walled carbon nanotube 期刊论文
Journal of Nanoparticle Research, 2008, 卷号: 10, 期号: 6, 页码: 1037-1043
作者:  C. H. Sun;  G. Q. Lu;  H. M. Cheng
Adobe PDF(342Kb)  |  收藏  |  浏览/下载：76/0  |  提交时间：2012/04/13
Standard Enthalpy Of Formation  Finite-length  Carbon Nanontube  Stability  Modeling And Simulation  Density Function Theory  Molecular-orbital Methods  Electronic-structure  Thermodynamic  Properties  Energy  Fullerenes  Hydrocarbons  Aromaticity  Stability