Elasticity under pressure and thermal property of Mg 2 La from first-principles calculations
作者: Xiao-feng NiuZhi-wei HuangLei HuHan WangBao-jian Wang
作者单位: 1Taiyuan University of Technology
2Shanxi Key Laboratory of Advanced Magnesium-based Materials
3Southwest Technique and Engineering Institute
刊名: Journal of Central South University, 2017, Vol.24 (8), pp.1713-1719
来源数据库: Springer Journal
DOI: 10.1007/s11771-017-3578-6
关键词: First-principlesElastic propertiesThermodynamics propertiesElectronic structure
英文摘要: The elastic properties, thermodynamic and electronic structures of Mg2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C 11 more than that of C 12 and C 44. Specifically, higher pressure leads to greater bulk modulus ( B ), shear modulus ( G ), and elastic modulus ( E ). We predict B/G and anisotropy factor A based on the calculated elastic constants. The Debye temperature also increases with increasing pressure. Based on the quasi-harmonic Debye model, we examined the thermodynamic properties. These properties include the normalized volume ( V / V 0), bulk modulus ( B ), heat capacity ( C v), thermal expansion coefficient ( α ), and Debye temperature...
原始语种摘要: The elastic properties, thermodynamic and electronic structures of Mg2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C 11 more than that of C 12 and C 44. Specifically, higher pressure leads to greater bulk modulus ( B ), shear modulus ( G ), and elastic modulus ( E ). We predict B/G and anisotropy factor A based on the calculated elastic constants. The Debye temperature also increases with increasing pressure. Based on the quasi-harmonic Debye model, we examined the thermodynamic properties. These properties include the normalized volume ( V / V 0), bulk modulus ( B ), heat capacity ( C v), thermal expansion coefficient ( α ), and Debye temperature...
全文获取路径: Springer  (合作)
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来源刊物:
影响因子:0.434 (2012)

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关键词翻译
关键词翻译
  • thermal 热的
  • modulus 系数
  • properties 道具
  • property 所有权
  • pressure 压力
  • constants 恒有种
  • calculated 计算的
  • temperature 温度
  • structure 构造
  • normalized 校正的