铂和铑的晶格反演势的构建研究
박화로적정격반연세적구건연구
Research and Foundation on Inversion Lattice Potential of Platinum and Rhodium
  • 万方数据
    贵金属 귀금속
    PRECIOUS METALS
    2014年 1期 31-35 ,共5页

    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

    하로%륙건생%진송%사명%관위명%반용%호길경%양유재%장길명%왕송%진영태%왕새북%위관%리애곤%리모양%임현리

    金属材料%铂%铑%反演势%分子动力学%密度泛函 金屬材料%鉑%銠%反縯勢%分子動力學%密度汎函
    금속재료%박%로%반연세%분자동역학%밀도범함
    metal materials%platinum%rhodium%inversion lattice potential%molecular dynamic%density function theory
    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。
    채용밀도범함이론계산분별득도적박화로적정격내취능-최근원자거리곡선，이후기우정격반연방법구건득도료박화로적정격반연세。동시상세급출료FCC정격적반연계수등적구체계산방법화산법。통과장박화로적정격반연세여이유적상응세함수비교발현량자시기본상동적，저증명료구건적박화로반연세시유효적。
    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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