Mg和Sc掺杂AlLi相的弹性性质和德拜温度的第一性原理研究  

First-principle Method of Elastic Properties and Debye Temperature of Mg and Sc Doped AlLi Phase

作　　者：田晋忠 马圣洁 陈瀚 鲁若鹏 赵宇宏[1] 侯华[1] Tian Jinzhong;Ma Shengjie;Chen Han;Lu Ruopeng;Zhao Yuhong;Hou Hua(School of Materials Science and Engineering,North University of China)

机构地区：[1]中北大学材料科学与工程学院

出　　处：《特种铸造及有色合金》2022年第8期940-943,共4页Special Casting & Nonferrous Alloys

基　　金：山西省科技重大专项基金资助项目(20191102008,20191102007);国家自然科学基金资助项目(52074246,22008224,51774253);山西省基础研究计划资助项目(20210302124632);山西省高等学校科技创新计划资助项目(2020L0280);中北大学科学研究基金资助项目(XJJ201909);中北大学青年学术带头人资助项目(11045505)。

摘　　要：基于第一性原理研究了Mg和Sc对AlLi相的弹性模量、各向异性和德拜温度的影响。结果表明,AlLi、Al_(63)Li_(64)X和Al_(64)Li_(63)X(X=Mg和Sc)相在0 K均能形成稳定结构且满足力学稳定性判据。Mg和Sc能提高AlLi相的剪切模量和杨氏模量,但对改善AlLi相的体积模量起消极作用。AlLi、Al_(63)Li_(64)X和Al_(64)Li_(63)X相的力学性能呈各向异性,其中Al_(64)Li_(63) Mg的各向异性程度最高。AlLi相的脆性随着Mg或Sc的掺杂而增大。AlLi、Al_(63)Li_(64)X和Al_(64)Li_(63)X相的硬度和德拜温度具有相同的变化趋势。The effects of Mg and Sc elements on the elastic moduli,anisotropy,and Debye temperature of AlLi phase were investigated by first-principles method.The results indicate that AlLi,Al_(63)Li_(64)X and Al_(64)Li_(63)X(X=Mg and Sc)phases can form a stable structure at 0 K and meet the mechanical stability criterion.The shear modulus and Young’s modulus of AlLi phase are increased by Mg and Sc elements,which play a negative role in improving the bulk modulus of AlLi phase.AlLi,Al_(63)Li_(64)X and Al_(64)Li_(63)X phases show anisotropy,among which Al_(64)Li_(63) Mg has the highest degree.The brittleness of AlLi phase is increased with the doping of Mg or Sc.The hardness and Debye temperature of AlLi,Al_(63)Li_(64)X and Al_(64)Li_(63)X phases have the similiar changing trend.

关 键 词：第一性原理 AlLi相 弹性性质 德拜温度 

分 类 号：TG146.21[一般工业技术—材料科学与工程]