文章摘要
铂的反演势的构建与研究
The Foundation and Study of the Lattice Inversion Potential for Platinum
投稿时间:2019-08-29  
DOI:
中文关键词:   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)
作者单位E-mail
任县利 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昆明 650106 renxianli_1@163.com 
陈松 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昆明 650106 cs@ipm.com.cn 
李龙飞 北京科技大学 材料科学与工程学院北京 100083  
吴先月 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昆明 650106  
毕亚男 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昆明 650106  
谢明 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昆明 650106  
王塞北 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昆明 650106  
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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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