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dc.contributor.author谢谦
dc.contributor.author黄美纯
dc.date.accessioned2011-06-22T01:02:40Z
dc.date.available2011-06-22T01:02:40Z
dc.date.issued1995-01
dc.identifier.citation厦门大学学报(自然科学版),1995(1):43-47zh_CN
dc.identifier.issn0438-0479
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/9706
dc.description.abstract【中文摘要】 在晶向族表象中,以三晶向族的Mbius反演公式为零级近似,其余晶向族的贡献为微扰给出了陈-任微扰公式。内聚能函数对晶格间距的关系由第一原理的LMTO-ASA方法计算得到。原子间对势以改进的陈-任公式计算。文中在没有考虑体积效应的情况下给出金和铜的同类原子对势的计算结果。 【英文摘要】 An alternative Chen-Ren perturbation formula is presented in the crystallographicrepresentation of direction families,with a 3- CDFs Mbius inversion formula as the zeroth-order ap-proximation. The function of cohesive energy versus the lattice constant is calculated from first-princi-ples method of LMTO-ASA. The function of pair potential is obtained by the modified Chen-Renmethod,The calculated results of noble metals Cu and Au are provided without the correction of vol-ume-dependence.zh_CN
dc.language.isozhzh_CN
dc.publisher《厦门大学学报(自然科学版)》编辑部zh_CN
dc.subject三晶向族Mbius反演公式zh_CN
dc.subject陈-任微扰公式zh_CN
dc.subject第一原理的LMTO-ASA方法zh_CN
dc.subjectThree-CDFs Mbius inversion formulazh_CN
dc.subjectchen-Ren perturbation formulazh_CN
dc.subjectFirst-principles method of LMTO-ASAzh_CN
dc.title从第一原理反演计算同类原子间的对势zh_CN
dc.title.alternativePair potential Between Like Atoms Inverted from Forst-principleszh_CN
dc.typeArticlezh_CN


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