Effects of different structures on the elastic modulus,anisotropy and ideal tensile strength of disordered Al1-xLix(x=0.25,0.5 and 0.75)were investigated based on density functional theory.The results indicate that the Al1-xLix phase leads to a stable structure at 0 K,while the formation of Al0.75Li0.25 phase is difficult.For the Al1-xLix phase with constant composition,BCC structure exhibits a relatively weak resistance to volume deformation.With molar fraction of Li increasing from 50%to 75%,FCC Al1-xLix phase undergoes a ductile-brittle transition,which is attributed to the transformation from metallic bonds to directional covalent bonds.The elastic properties of BCC Al0.75Li0.25 exhibit significant anisotropy,while FCC Al0.75Li0.25 and BCC Al0.25Li0.75 tend to be isotropic.With the increase of Li content,the ideal tensile strength of Al1-xLix phases with the same structure is decreased.
关键词
第一性原理/Al1-xLix相/弹性性质/各向异性
Key words
First Principles/Al1-xLix Phase/Elastic Properties/Anisotropy
万方数据