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| 铂的反演势的构建与研究 |
| The Foundation and Study of the Lattice Inversion Potential for Platinum |
| Received:August 29, 2019 |
| DOI： |
| 中文关键词: 铂 晶格反演 第一性原理 精确反演势 |
| 英文关键词: Platinum Lattice inversion First-principles Accurate inversion potential |
| 基金项目:国家自然科学基金(51267007, 51461023, U1602275, U1602271)、云南省技术创新人才项目(2016HB024)、云南省自然科学基金(2010CD126, 2012FB195, 2015FA042) |
| Author Name | Affiliation | E-mail | | REN Xianli | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | renxianli_1@163.com | | CHEN Song | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | cs@ipm.com.cn | | LI Longfei | School of Materials Science and Technology, University of Science and Technology Beijing, Beijing 100083, China | | | WU Xiangyue | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | BI Yanan | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | XIE Ming | 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 | |
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| 中文摘要: |
| 通过第一性原理计算得到了铂的晶格内聚曲线，而后利用陈式晶格反演方法，得到了反演势曲线。利用提出的双指数函数，拟合得到了精确的铂原子的反演势函数。利用反演势数据、EAM(嵌入式原子法)势理论和第一原理分别计算声子谱，验证了反演势的可靠性。提出了将玻尔兹曼统计方程与晶格粘聚能曲线精确拟合相结合的热膨胀系数计算方法。此外，还计算了室温下的体积模量和格鲁内森常数。结果与实验结果吻合较好，说明计算得到的铂的反演势是有效的、准确的。 |
| 英文摘要: |
| The lattice cohesive curve of Platinum was investigated through first-principles calculations. The double-exponential function to fit the curve was presented. The inversion pair potential curve was generated through Chen’s inversion method. The accurate pair potential function was obtained through fitting by the new double-exponential function. The phonon spectra were calculated through using the inversion potential data, the EAM (embedded atom method) potential theory and first principle method respectively to verify the reliability of the inversion potential. The method combining Boltzmann statistics equation with accuracy fitting of lattice cohesive energy curve was proposed to calculate the thermal expansion coefficient. In addition, the bulk modulus and Grüneisen constant in the room temperature were calculated. The results were in good agreement with experiment results, which implied that the inversion potential was effective and accurate. |
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