原子与分子物理学报Issue(4)：703-708,6.DOI:10.3969/j.issn.1000-0364.2015.08.030
点缺陷对 L12－Al3 Li金属间化合物热力学性能的影响
Mechanical and thermal properties of L12-Al3 Li intermetallics with point defects
摘要
Abstract
The effects of Al anti-site and Li vacancy defects on the mechanical and thermal properties of L12 -Al3 Li intermetallics compound were investigated on the basis of the first-principle pseudopotential plane-wave method.The results show that the Al anti-site tends to shape the covalent bonds with surrounding atoms which causes the increase in volumes of the crystal, whereas Li vacancy reduces the volume of the corresponding crys-tal.The Li vacancy slightly improves the hardness, weakens the ductility, and increases the Debye temperature, while Al anti-site distinctly exhibits opposite influence on hardness, ductility and Debye temperature.Under the Debye temperature, the specific heat of L12 -Al3 Li decreases weakly with Li vacancy, but it is clearly in-creased by the Al anti-site.The deformation of volume of corresponding super crystal plays an important role on the change of mechanical and thermal properties of L12 -Al3 Li.关键词
L12 -Al3 Li金属间化合物/点缺陷/弹性常数/热学性能Key words
L12-Al3 Li intermetallics compound/Point defects/Elastic constant/Thermal properties分类
矿业与冶金引用本文复制引用
田兆芸,姚建刚,张朝民,尹登峰,江勇..点缺陷对 L12－Al3 Li金属间化合物热力学性能的影响[J].原子与分子物理学报,2015,(4):703-708,6.基金项目
山东省科技发展计划项目（2014GGX102006）；山东省高等学校科技计划项目 （）
