| 铂和铑的晶格反演势的构建研究 |
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| 引用本文： | 夏 璐,陆建生,陈 松,谢 明,管伟明,潘 勇,胡洁琼,杨有才,张吉明,王 松,陈永泰,王塞北,魏 宽,李爱坤,李慕阳,任县利.铂和铑的晶格反演势的构建研究[J].贵金属,2014,35(1):31-35. |
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| 作者姓名： | 夏 璐 陆建生 陈 松 谢 明 管伟明 潘 勇 胡洁琼 杨有才 张吉明 王 松 陈永泰 王塞北 魏 宽 李爱坤 李慕阳 任县利 |
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| 作者单位： | 昆明理工大学材料科学与工程学院;昆明贵金属研究所稀贵金属综合利用新技术国家重点实验室; |
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| 基金项目： | 国家自然科学基金项目(51267007);云南省应用基础研究面上项目(2010CD126、2012FB195、2011FA026);国家科技支撑计划(2012BAE06B05);云南省科技创新团队(2012HC027);昆明市科技创新团队(2012-01-01-A-R-07-0005);云南省院所专项(2012B002) |
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| 摘 要： | 采用密度泛函理论计算分别得到的铂和铑的晶格内聚能-最近原子距离曲线,而后基于晶格反演方法构建得到了铂和铑的晶格反演势。同时详细给出了FCC晶格的反演系数等的具体计算方法和算法。通过将铂和铑的晶格反演势与已有的相应势函数比较发现两者是基本相同的,这证明了构建的铂和铑反演势是有效的。
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| 关 键 词： | 金属材料 铂 铑 反演势 分子动力学 密度泛函 |
| 收稿时间： | 2012/4/15 0:00:00 |
Research and Foundation on Inversion Lattice Potential of Platinum and Rhodium |
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| XIA Lu,LU Jiansheng,CHEN Song,XIE Ming,GUAN Weiming,PAN Yong,HU Jieqiong,YangYoucai,ZhangJiming,WANG Song,CHEN Yongtai,WANG Saibei,WEI Kuan,LI Aikun,LI Muyang and REN Xianli.Research and Foundation on Inversion Lattice Potential of Platinum and Rhodium[J].Precious Metals,2014,35(1):31-35. |
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| Authors: | XIA Lu LU Jiansheng CHEN Song XIE Ming GUAN Weiming PAN Yong HU Jieqiong YangYoucai ZhangJiming WANG Song CHEN Yongtai WANG Saibei WEI Kuan LI Aikun LI Muyang and REN Xianli |
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| Affiliation: | School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China;School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China;School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China;Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China;Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China;Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China;Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China;Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China;Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China;Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China;Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China;Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China;Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China;Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China;Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China;Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China |
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| Abstract: | The curve of lattice energy and distance of the nearest atom was calculated by density function theory, and the lattice inversion potentials of platinum and rhodium were founded based on lattice inversion theory. The concrete computing technologies and algorithms for inversion coefficient of FCC crystalline were given in detail. The basic parameters of potential are the same through comparing the platinum and rhodium inversion potentials with existing potential. It proves those inversion potentials are effective. |
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| Keywords: | metal materials platinum rhodium inversion lattice potential molecular dynamic density function theory |
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