多晶氟化镁极端高压下的优选势模型研究及其热物性的可靠性预测

51562021
2015
E02.无机非金属材料
孙小伟
地区科学基金项目
教授
兰州交通大学
41万元
相变机制;高温高压极端条件;相图;原子间相互作用势;计算热力学
2016-01-01到2019-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 High-pressure and high-temperature physical properties of half-metallic full-Heusler alloy Mn_2RuSi by first-principles and quasi-harmonic Debye model 期刊论文 T. Song;Q. Ma;X.W. Sun;Z.J. Liu;X.P. Wei;J.H. Tian
2 Half-Metallic Ferrimagnetic Characteristics of Co_2YZ (Z = P, As, Sb, and Bi) New Full-Heusler Alloys: a DFT Study 期刊论文 O. Amrich;M.E. Amine Monir;H. Baltach;S. Bin-Omran;X.W. Sun;X. Wang;Y. Al-Douri;A. Bouhemadou;R. Khenata
3 新型过渡金属化合物超硬材料的高压结构诊断与物性模拟 奖励 孙小伟;宋婷;刘子江;魏小平;万桂新;杜三山;田俊红;王婷;李慧芳
4 Atomistic simulation of the structural and elastic properties of magnesite 期刊论文 Z.J. Liu;X.W. Sun;T. Song;Y. Guo;C.R. Zhang;Z.R. Zhang
5 First-principles investigation on the mechanical and electronic properties of novel Pb1-xCexY alloys (Y = S, Se, and Te): an ab initio study 期刊论文 M. Zenasni;M.E. Amine Monir;H. Baltach;X.W. Sun;D. Varshney;S. Bin-Omran;M. Sehil;R. Khenata
6 Ti基哈斯勒合金的电子磁性以及热力学特性研究 奖励 魏小平;孙小伟;宋 婷;田俊红;王小云
7 High-pressure phase transition and thermodynamic properties from first-principles calculations: Application to cubic copper iodide 期刊论文 N. Bioud;K. Kassali;X.W. Sun;T. Song;R. Khenata;S. Bin-Omran
8 Computational investigations of the band structure, and thermodynamic and optical features of thorium-based oxide ThGeO_4 using the full-potential linearized augmented plane-wave plus local orbital approach 期刊论文 F. Chiker;H. Khachai;C. Mathieu;S. Bin-Omran;B. Kada;X.W. Sun;Sandeep;D.P. Rai;R. Khenata
9 Elastic Constants and Related Properties of Compressed Rocksalt CuX (X = Cl, Br): Ab Initio Study 期刊论文 N. Bioud;X.W. Sun;N. Bouarissa;S. Daoud
10 The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy 期刊论文 T. Song;X.W. Sun;J. H. Tian;X.P. Wei;G.X. Wan;Q. Ma
11 Phase transition and high-pressure thermodynamic properties of CdN derived from first-principles and quasi-harmonic Debye model 期刊论文 J.H. Tian;X.W. Sun;T. Song;R. Khenata;S. Bin-Omran;W.L. Quan;Y.N. Zhao;G. Jiang
12 Thermal expansion, heat capacity and Grüneisen parameter of iridium phosphide Ir2P from quasi-harmonic Debye model 期刊论文 Z.J. Liu;T. Song;X.W. Sun;Q. Ma;T. Wang;Y. Guo
13 High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations 期刊论文 X.W. Sun;Z.J. Liu;W.L. Quan;T. Song;R. Khenata;S. Bin-Omran
14 超硬材料BC_2N的一种新亚稳结构及其高压物性预测 期刊论文 李伟源;孙小伟;宋婷;田俊红;万桂新;刘子江
15 Phase stability, electronic structure and equation of state of cubic TcN from first-principles calculations 期刊论文 T. Song;Q. Ma;X.W. Sun;Z.J. Liu;Z.J. Fu;X.P. Wei;T. Wang;J.H. Tian
16 Studying the phase transition, thermal expansion, and heat capacity of technetium mononitride by first-principles calculations 期刊论文 Z.J. Liu;X.W. Sun;T. Song;Q. Ma;Y. Guo
17 High-temperature and high-pressure physical properties of CuI with zinc-blende phase by a systematic ab initio investigation 期刊论文 N. Bioud;X.W. Sun;S. Daoud;T. Song;R. Khenata;S. Bin-Omran
18 Structural stability and thermodynamic properties of BSb under high pressure and temperature 期刊论文 N. Bioud;X.W. Sun;S. Daoud;T. Song;Z.J. Liu
19 方镁石高压结构预测和高温结构稳定性研究 期刊论文 宋婷;孙小伟;魏小平;欧阳玉花;张春林;郭鹏;赵炜
20 Ferromagnetism and the Optical Properties of Mn-Doped CdSe with the Wurtzite Structure 期刊论文 J.H. Tian;X.W. Sun;T. Song;Y.H. Ouyang;T. Wang;G. Jiang
21 High-pressure elastic properties of cubic Ir_2P from ab initio calculations 期刊论文 X.W. Sun;N. Bioud;Z.J. Fu;X.P. Wei;T. Song;Z.W. Li
22 Electronic Structure, Phase Stability, and Elastic Properties of Inverse Heusler Compound Mn_2RuSi at High Pressure 期刊论文 T. Song;J.H. Tian;Q. Ma;X.W. Sun;Z.J. Liu
23 First-Principles Study on the Half-Metallic Ferromagnetism and Optical Properties of Fe-Doped CdSe and Co-Doped CdSe 期刊论文 J.H. Tian;T. Song;X.W. Sun;T. Wang;G. Jiang
24 Mechanical and Thermophysical Properties of Cubic Rock-Salt AlN Under High Pressure 期刊论文 N. Lebga;S. Daoud;X.W. Sun;N. Bioud;A. Latreche
25 Theoretical investigation on the high-pressure physical properties of ZnN in cubic zinc blende, rock salt, and cesium chloride structures 期刊论文 J.H. Tian;T. Song;X.W. Sun;T. Wang;G. Jiang
26 Insight into the optoelectronic and thermoelectric properties of Ca-based Zintl phase CaCd_2X_2 (X = P, As) from first principles calculation 期刊论文 T. Belfarh;M. Batouche;T. Seddik;G. Uğurb;S. Bin-Omran;A. Bouhemadou;Sandeep;X. Wang;X.W. Sun;R. Khenata
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