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| 铂和铑的晶格反演势的构建研究 |
| Research and Foundation on Inversion Lattice Potential of Platinum and Rhodium |
| Received:April 15, 2012 |
| DOI： |
| 中文关键词: 金属材料 铂 铑 反演势 分子动力学 密度泛函 |
| 英文关键词: metal materials platinum rhodium inversion lattice potential molecular dynamic density function theory |
| 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)。 |
| Author Name | Affiliation | E-mail | | XIA Lu | School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China | fermi_gas@sina.com.cn | | LU Jiansheng | School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China | | | CHEN Song | School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China | cs@ipm.com.cn | | XIE Ming | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | GUAN Weiming | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | PAN Yong | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | HU Jieqiong | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | YangYoucai | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | ZhangJiming | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | WANG Song | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | CHEN Yongtai | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | WANG Saibei | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | WEI Kuan | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | LI Aikun | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | LI Muyang | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | REN Xianli | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | |
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| 中文摘要: |
| 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。 |
| 英文摘要: |
| 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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