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Al—Li系统性质的第一原理计算
  • ISSN号：1001-7445
  • 期刊名称：《广西大学学报：自然科学版》
  • 时间：0
  • 分类：O736[理学—晶体学] O614.1[理学—无机化学;理学—化学]
  • 作者机构：[1]广西大学物理科学和工程技术学院,广西南宁530004, [2]中南大学粉末冶金国家重点实验室,湖南长沙410083
  • 相关基金：The Key Program of the National Natural Science Foundation of China （50831007） ;The Youth Foundation of Guangxi （0832007）
作者： 陈红梅[1], 范常有[1], 方杰[1], 刘奕新[1], 欧阳义芳[1], 杜勇[2], 贺跃辉[2]
关键词： 第一原理计算, 铝锂系统, 弹性性质, 形成焓, first principle, Al-Li system, elastic property, formation enthalpy
中文摘要：

用第一原理方法对铝、锂及铝锂二元系统金属间化合物的稳定和亚稳相的原子体积、弹性性质及形成焓等热力学性质进行了计算，结果表明：计算的平均原子体积略大于实验值，计算的体积模量与已有的实验值符合得比较好，对铝锂系统来说，计算的体积模量随锂的浓度的增加单调下降．对铝锂系统的稳定和亚稳定相的形成焓的计算表明，最稳定相为B32结构的Al-Li金属间化合物．

英文摘要：

The lattice constants, elastic properties and thermodynamic properties of aluminum, lithium and intermetallic compound for Al-Li system were calculated with density function theory. The calculated lattice constants, elastic constants, isothermal bulk modulus and properties of dimer for aluminum and lithium agree very well with the experimental data. The calculated formation enthalpies and isothermal bulk moduli of Al-Li intermetallic compounds are in good agreement with the experimental data and the results of other theoretical results available.

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期刊信息
  • 《广西大学学报：自然科学版》
  • 中国科技核心期刊
  • 主管单位:广西大学
  • 主办单位:广西大学
  • 主编：陈保善
  • 地址：广西南宁市大学路100号广西大学西校区
  • 邮编：530005
  • 邮箱：gxuzrb@gxu.edu.cn
  • 电话：0771-3235713 3232390
  • 国际标准刊号：ISSN：1001-7445
  • 国内统一刊号：ISSN：45-1071/N
  • 邮发代号:
  • 获奖情况:
  • 全国高校自然科学优秀学报,广西优秀科技期刊
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,德国数学文摘,美国剑桥科学文摘,中国中国科技核心期刊,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）
  • 被引量:9092