高温高压条件下金属铌和铀的原子间相互作用势的构建与应用

U1830101
2018
A31.NSFC-中物院联合基金
陈向荣
联合基金项目
教授
四川大学
62万元
过渡金属;高温高压;第一性原理;分子动力学模拟;原子间相互作用势
2019-01-01到2021-12-31
  • 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 Hydrogen Abstraction Reaction H2Se + OH -> H2O + SeH: Comparison with the Analogous Hydrogen Sulfide and Water Reactions 期刊论文 Tang Mei;Chen Xiangrong;Xie Yaoming;Schaefer Henry F.
2 Possible low-energy isomers of OHn(H2O)(4) (n=0, /- 1) clusters via the particle swarm optimization algorithm: An ab initio study 期刊论文 Wen Yi-Ming;Wang Zhao-Qi;Hu Cui-E;Chen Xiang-Rong;Chen Qi-Feng
3 Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study 期刊论文 Zhou Yu;Shi Lan-Ting;Liang A-Kun;Zeng Zhao-Yi;Chen Xiang-Rong;Geng Hua-Yun
4 高压下金属铌熔化曲线的分子动力学模拟 期刊论文 潘小龙;王豪;陈向荣;耿华运
5 Oxygen-functionalized TlTe buckled honeycomb from first-principles study 期刊论文 Lu Qing;Wen Yi-Ming;Zeng Zhao-Yi;Chen Xiang-Rong;Chen Qi-Feng
6 Equation of state measurements of dense krypton up to the insulator-metal transition regime: Evaluating the exchange-correlation functionals 期刊论文 Wang Zhao-Qi;Gu Yun-Jun;Chen Qi-Feng;Li Zhi-Guo;Liu Lei;Li Guo-Jun;Lan Yang-Shun;Chen Xiang-Rong
7 First-principles study of elastic, dielectric, and vibrational properties of orthoferrites RFeO3 (R = Ho, Er, Tm and Lu) 期刊论文 Wang Zhao-Qi;Mu Yi;Zeng Zhao-Yi;Chen Xiang-Rong;Chen Qi-Feng
8 Quasiparticle band structures and optical properties of monolayer ZrNX (X=Cl, Br, I) under exciton effect 期刊论文 Hao Qi-Dong;Luo Yan;Zeng Zhao-Yi;Chen Xiang-Rong;Chen Qi-Feng
9 Penta-PdX2 (X = S, Se, Te) monolayers: promising anisotropic thermoelectric materials 期刊论文 Lan Yang-Shun;Chen Xiang-Rong;Hu Cui-E;Cheng Yan;Chen Qi-Feng
10 Electronic structure, elastic and thermal transport properties of thorium monocarbide based on first-principles study 期刊论文 Wang Hao;Lan Jun-Qing;Hu Cui-E;Chen Xiang-Rong;Geng Hua-Yun
11 Strain-modulated mechanical, electronic, and thermal transport properties of two-dimensional PdS2 from first-principles investigations 期刊论文 Lan Yang-Shun;Lu Qing;Hu Cui-E;Chen Xiang-Rong;Chen Qi-Feng
12 Comparative study of elastic, thermodynamic properties and carrier mobility of InX (X = O, S, Se, Te) monolayers via first-principles 期刊论文 Chen Zhi-Yong;Xiong Min;Zeng Zhao-Yi;Chen Xiang-Rong;Chen Qi-Feng
13 Thermoelectric properties of strontium oxide under pressure: First-principles study 期刊论文 Hou Xiao-Yao;Tan Jing;Hu Cui-E;Chen Xiang-Rong;Geng Hua-Yun
14 First-principles study of structural, electronic, and thermal conductivity properties of monolayer SrFBr 期刊论文 Tan Jing;Hao Qi-Dong;Zeng Zhao-Yi;Chen Xiang-Rong;Geng Hua-Yun
15 Electron Transport of the Nanojunctions of (BN)(n) (n=1-4) Linear Chains: A First-Principles Study 期刊论文 Zhao Ying-Qin;Lan Jun-Qing;Hu Cui-E;Mu Yi;Chen Xiang-Rong
16 First-order liquid-liquid phase transition in nitrogen-oxygen mixtures 期刊论文 Lan Yang-Shun;Wang Zhao-Qi;Liu Lei;Li Guo-Jun;Sun Hua-Yang;Fu Zhi-Jian;Gu Yun-Jun;Yang Guang;Li Lu-Ning;Li Zhi-Guo;Chen Qi-Feng;Chen Xiang-Rong
17 Strain-tunable electronic, elastic, and optical properties of CaI2 monolayer: first-principles study 期刊论文 Chen Xiao-Fang;Wang Li;Zeng Zhao-Yi;Chen Xiang-Rong;Chen Qi-Feng
18 Anisotropic thermoelectric properties of Weyl semimetal NbX (X = P and As): a potential thermoelectric material 期刊论文 Zhou Yu;Zhao Ying-Qin;Zeng Zhao-Yi;Chen Xiang-Rong;Geng Hua-Yun
19 Anisotropic lattice thermal conductivity in topological semimetal ZrGeX (X = S, Se, Te): a first-principles study 期刊论文 Zhou Yu;Liang A-Kun;Zeng Zhao-Yi;Chen Xiang-Rong;Geng Hua-Yun
20 Effects of Two Nearest V Substitution Doping on Magnetism of Monolayer CrSi(2) via First-Principles Investigations 期刊论文 Chen Shao-Bo;Chen Ying;Yan Wan-Jun;Zeng Zhao-Yi;Chen Xiang-Rong;Qin Xin-Mao
21 Prediction of pressure-induced superconductivity in the novel ternary system ScCaH2n (n=1-6) 期刊论文 Shi Lan-Ting;Wei Yong-Kai;Liang A-Kun;Turnbull Robin;Cheng Cai;Chen Xiang-Rong;Ji Guang-Fu
22 New possible candidate structure for phase IV of solid hydrogen 期刊论文 Li Guo-Jun;Gu Yun-Jun;Li Zhi-Guo;Chen Qi-Feng;Chen Xiang-Rong
23 Rational design non-fullerene acceptor-based high efficiency BHJ polymer solar cells through theoretical investigations 期刊论文 Wang Qungui;Zeng Zhaoyi;Chen Xiangrong;Liu Qian;Xu Ming
24 Evidence for mechanical softening-hardening dual anomaly in transition metals from shock-compressed vanadium 期刊论文 Wang Hao;Li J.;Zhou X. M.;Tan Y.;Hao L.;Yu Y. Y.;Dai C. D.;Jin K.;Wu Q.;Jing Q. M.;Chen X. R.;Yan X. Z.;Wang Y. X.;Geng Hua Y.
25 Magnetic structures and optical properties of rare-earth orthoferrites RFeO3 (R = Ho, Er, Tm and Lu) 期刊论文 Wang Zhao-Qi;Lan Yang-Shun;Zeng Zhao-Yi;Chen Xiang-Rong;Chen Qi-Feng
26 Novel thermoelectric performance of 2D 1T-Se2Te and SeTe2 with ultralow lattice thermal conductivity but high carrier mobility 期刊论文 Chen Shao-Bo;Tao Wang-Li;Zhou Yu;Zeng Zhao-Yi;Chen Xiang-Rong;Geng Hua-Yun
27 Ab initio dynamical stability and lattice thermal conductivity of vanadium and niobium at high temperature 期刊论文 Wang Yi-Xian;Liu Ying;Yan Zheng-Xun;Liu Wei;Geng Hua-Yun;Chen Xiang-Rong
28 Benchmarking the effective one-component plasma model for warm dense neon and krypton within quantum molecular dynamics simulation 期刊论文 Wang Zhao-Qi;Tang Jun;Hou Yong;Chen Qi-Feng;Chen Xiang-Rong;Dai Jia-Yu;Meng Xu-Jun;Gu Yun-Jun;Liu Lei;Li Guo-Jun;Lan Yang-Shun;Li Zhi-Guo
29 Mechanical and thermal transport properties of monolayer PbI2 via first-principles investigations 期刊论文 Ran Ran;Cheng Cai;Zeng Zhao-Yi;Chen Xiang-Rong;Chen Qi-Feng
30 Thermoelectric properties of topological insulator lanthanum phosphide via first-principles study 期刊论文 Zhou Yu;Tao Wang-Li;Zeng Zhao-Yi;Chen Xiang-Rong;Chen Qi-Feng
31 Efficient strategies to improve the performance of 6,12-dihydroindeno [1,2-b]fluorine core based hole transport materials 期刊论文 Wang Ke-Li;Wang Qun-Gui;Chen Xiang-Rong;Ji Guang-Fu
32 First-principles study of structures, elastic and optical properties of single-layer metal iodides under strain 期刊论文 Ran Ran;Hu Cui-E;Cheng Yan;Chen Xiang-Rong;Ji Guang-Fu
33 Electronic, elastic, optical and thermal transport properties of penta-PdAs2 monolayer: First-principles study 期刊论文 Pan Xiao-Long;Zhao Ying-Qin;Zeng Zhao-Yi;Chen Xiang-Rong;Chen Qi-Feng
34 Efficient strategies for improving the performance of EDOT derivatives and TPA derivatives-based hole transport materials for perovskite solar cells 期刊论文 Wang Qun-Gui;Zeng Zhao-Yi;Li Yuan-Zuo;Chen Xiang-Rong
35 Equation of state, ionic structure, and phase diagram of warm dense krypton 期刊论文 Wang Zhao-Qi;Li Zhi-Guo;Wang Yu-Feng;Liu Lei;Gu Yun-Jun;Chen Qi-Feng;Chen Xiang-Rong
36 Orbital localization error of density functional theory in shear properties of vanadium and niobium 期刊论文 Wang Yi-Xian;Geng Hua-Yun;Wu Qiang;Chen Xiang-Rong
37 Strain-induced electronic structures, mechanical anisotropy, and piezoelectricity of transition-metal dichalcogenide monolayer CrS2 期刊论文 Chen Shao-Bo;Zeng Zhao-Yi;Chen Xiang-Rong;Yao Xing-Xing
38 Anisotropic Thermoelectric Materials: Pentagonal PtM2 (M = S, Se, Te) 期刊论文 Tao Wang-Li;Zhao Ying-Qin;Zeng Zhao-Yi;Chen Xiang-Rong;Geng Hua-Yun
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