| 金属Cu、Ag、Au原子间势函数的密度泛函理论研究 |
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| 引用本文： | 冯晶,陈敬超,刘琳静,肖冰,于杰,周荣.金属Cu、Ag、Au原子间势函数的密度泛函理论研究[J].贵金属,2011,32(1):1-6. |
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| 作者姓名： | 冯晶 陈敬超 刘琳静 肖冰 于杰 周荣 |
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| 作者单位： | 昆明理工大学,稀贵及有色金属先进材料教育部重点实验室,云南省新材料制备与加工重点实验室,昆明,650093 |
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| 基金项目： | 国家973计划前期专项，国家自然科学基金项目，昆明理工大学创新基金 |
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| 摘 要： | 根据密度泛函理论(DFT)发展了直接计算得到原子间势函数的方法,计算了Cu、Ag、Au的原子间相互作用,讨论了密度泛函势(DFP)和相关文献中势函数的差别,比较了几种计算方法对结合能、空位形成能、平衡距离及力学性质的影响.DFP计算依据密度泛函理论,综合考虑了键角、键方向性、背景电势、电子云分布、键合力和系统总能量等特...
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| 关 键 词： | 物理化学 密度泛函势 原子间相互作用势 电子密度 弹性系数 第一原理 |
Interatomic Potentials in Cu,Ag,Au Metals Investigated by Ab Initio |
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| FENG Jing,CHEN Jingchao,LIU Linjing,XIAO Bing,YU Jie,ZHOU Rong.Interatomic Potentials in Cu,Ag,Au Metals Investigated by Ab Initio[J].Precious Metals,2011,32(1):1-6. |
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| Authors: | FENG Jing CHEN Jingchao LIU Linjing XIAO Bing YU Jie ZHOU Rong |
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| Affiliation: | FENG Jing,CHEN Jingchao*,LIU Linjing,XIAO Bing,YU Jie,ZHOU Rong (Key Laboratory of Advanced Materials of Precious-Nonferrous Metals,Education Ministry of China,Key Lab of Advanced Materials of Yunnan Province,Kunming University of Science and Technology,Kunming 650093,China) |
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| Abstract: | Density functional potential(DFP),which is based on density functional theory is a new method to get the interatomic potentials.In this paper,the interatomic potentials of Cu,Ag,Au metals were calculated by DFP and the results were compared to the other authors' at the same time.The bond angle,bond direction,space group,back electronic potentials,binding energy and electronic density is considered in DFP scheme.Morse function was employed to fit the results of DFP.The calculating results of the binding ener... |
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| Keywords: | physical chemistry density functional potential interatomic potentials electronic density elastic constant first principle |
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