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• Electronic structure and optical properties of plutonium dioxide from first-principles calculations

  来源： 《Rare Metals2016年第8期》——Jun Chen Da-qiao Meng Qiu-Yun Chen Wen-Hua Luo

  Electronic structure and optical properties of plutonium dioxide from first-principles calculationsJun Chen,Da-qiao Meng,Qiu-Yun Chen,Wen-Hua LuoScience and Technology on Surface Physics... with a Hubbard parameter U(GGA+U) for considering the strong coulomb correlation between localized Pu 5f electrons based on the first-principles density functional theory. The calculated results show that PuO2......

• First-principles calculations on magnetic property of Cu-doped ZnO tuned by Na and Al dopants

  来源： 《Rare Metals2015年第1期》——Yan-Kai Wang Xiao-Guang Xu Hai-Ling Yang Cong-Jun Ran Yong Jiang

  First-principles calculations on magnetic property of Cu-doped ZnO tuned by Na and Al dopantsYan-Kai Wang1,2,Xiao-Guang Xu1,2,Hai-Ling Yang1,2,Cong-Jun Ran1,2,Yong Jiang1,21. School of Materials...="ChDivSummary">The effect of a second dopant on the magnetic property of Cu-doped ZnO by first-principles calculations based on the density functional theory was studied. It is found that the Cu-doped......

• Structural predictions based on the compositions of cathodic materials by first-principles calculations

  来源： 《International Journal of Minerals Metallurgy and Materials2015年第5期》——Yang Li Fang Lian Ning Chen Zhen-jia Hao Kuo-chih Chou

  Structural predictions based on the compositions of cathodic materials by first-principles calculationsYang Li1,Fang Lian1,Ning Chen1,Zhen-jia Hao1,Kuo-chih Chou1,21. School of Materials Science...="ChDivSummary">A first-principles method is applied to comparatively study the stability of lithium metal oxides with layered or spinel structures to predict the most energetically favorable structure......

• First-principles Study of Divalent ⅡA and Transition ⅡB Metals Doping into Cu₂O

  来源： 《Journal Of Wuhan University Of Technology Materials Science Edition2015年第3期》——朱家昆 LUO Minghai 黎明锴 何云斌

  First-principles Study of Divalent ⅡA and Transition ⅡB Metals Doping into Cu2O朱家昆,LUO Minghai,黎明锴,何云斌摘 要:Divalent IIA metals such as Be, Mg, Ca, Sr, Ba and transition IIB metals such as Zn, Cd were investigated as possible n-type dopants into the Cu2 O theoretically by using the first-principles calculations based on density functional theory......

• Mechanical Properties and Defective Effects of 316LN Stainless Steel by First-Principles Simulations

  来源： 《JOURNAL OF MATERIALS SCIENCE TECHNOLOG2011年第11期》——X.Q. Li,), J.J. Zhao,), J.C. Xu,) and X. Liu,) ) Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, Dalian University of Technology, Dalian , China ) College of Advanced Science and Technology, Dalian University of Technology, Dalian , China ) School of Chemical Engineering, Dalian University of Technology, Dalian , China

  Mechanical Properties and Defective Effects of 316LN Stainless Steel by First-Principles SimulationsX.Q. Li1,2), J.J. Zhao1,2), J.C. Xu1,2) and X. Liu2,3) 1) Key Laboratory of Materials Modification... effect of 316LN SS. A random solid solution model of Fe-Cr-Ni-Mn-Mo-Si alloy is used for describing 316LN SS. Using first-principles approaches, the elastic constants and ideal strength of the alloy......

• Basal-plane stacking-fault energies of Mg alloys: A first-principles study of metallic alloying effects

  来源： 《JOURNAL OF MATERIALS SCIENCE TECHNOLOG2018年第10期》——Qing Dong Zhe Luo Hong Zhu Leyun Wang Tao Ying Zhaohui Jin Dejiang Li Wenjiang Ding Xiaoqin Zeng

  Basal-plane stacking-fault energies of Mg alloys: A first-principles study of metallic alloying effectsQing Dong1,Zhe Luo1,Hong Zhu2,Leyun Wang1,Tao Ying1,Zhaohui Jin1,Dejiang Li1,Wenjiang...) of basal-plane stacking faults I1 and I2 in Mg alloys have been studied based on first-principles calculations, where 43 alloying elements were considered. It is found that the most contributing features......

• First-Principles Calculations of Electronic, Elastic and Thermal Properties of Magnesium Doped with Alloying Elements

  来源： 《Journal Of Wuhan University Of Technology Materials Science Edition2018年第1期》——杨晓敏 赵宇宏 HOU Hua ZHENG Shuhua HAN Peide

  First-Principles Calculations of Electronic, Elastic and Thermal Properties of Magnesium Doped with Alloying Elements杨晓敏1,赵宇宏1,HOU Hua1,ZHENG Shuhua2,HAN Peide31. College of Materials Science..." name="ChDivSummary">First-principles calculations have been carried out to investigate the effects of alloying elements(Zn, Li, Y and Sc) on the electronic structure, elastic and thermal properties......

• Prediction on Phase Stabilities of the Zr–H System from the First-Principles

  来源： 《Acta Metallurgica Sinica2021年第4期》——Miao Chen Wu Qin Yixuan Hu Yiren Wang Yong Jiang Xiaosong Zhou Shuming Peng Yibei Fu

  ="ChDivSummary">Basic fundamentals governing the hydrogenation of Zr and its alloys have both theoretical and practical importance.In this work,first-principles calculations have been performed...Prediction on Phase Stabilities of the Zr–H System from the First-PrinciplesMiao Chen1,Wu Qin2,Yixuan Hu2,Yiren Wang2,Yong Jiang2,Xiaosong Zhou1,Shuming Peng1,Yibei Fu11. Institute of Nuclear Physics......

• Ti-Nb合金β结构稳定性和弹性性质

  来源： 《中国有色金属学报2008年第1期》——姚强 邢辉 郭文渊 孙坚

  the alloy achieves the lowest phase stability and the lowest elastic modulus. Key words: Ti-Nb alloy; phase stability; elastic property; first-principles         ...]. Mater Sci Eng A, 1998, 243:244-249. [11] IKEHATA H, NAGASAKO N, FURUTA T, FUKUMOTO A, MIWA K, SAITO T. First-principles calculations for development of low elastic modulus Ti alloys[J]. Physical Review......

• First-principles investigation of mechanical and electronic properties of LaAg₅ Laves phase under pressure

  来源： 《Journal of Rare Earths2016年第1期》——高恩强 黄福祥 陈志谦 王兰兰 张照超

  First-principles investigation of mechanical and electronic properties of LaAg5 Laves phase under pressure高恩强1,黄福祥1,陈志谦2,王兰兰1,张照超11. College of Materials Science & Engineering Chongqing University... properties of LaAg5 compound were investigated employing the first-principles method based on the density functional theory. The mechanical results demonstrated that bulk modulus, shear modulus and Young’s......