摘要
基于密度泛函理论的从头计算方法,研究体心立方(bcc)Mg_(80)Sc_(20)合金沿[001]晶向的拉伸性质。结果表明,随着沿[001]晶向的拉伸,bcc结构的MgSc合金首先转变为体心正交结构,但是晶格常数a和b的差别很小,接近体心四方结构,达到一定的应变阈值后,发生正交转变。继续拉伸至应变达到41.4%时,又回到最初的bcc结构,此时原本的[001]晶轴变为[-110],晶格常数仍满足关系a=c=√2 b,bcc Mg_(80)Sc_(20)合金沿[001]晶向拉伸至应变为41.4%时,结构经过一系列转变最终会转回bcc结构,电子结构分析也证实了bcc-fcc-fco-bcc转变。
The ab initio calculation method based on density functional theory was used to study the tensile properties of body-centered cubic(bcc)Mg_(80)Sc_(20)alloy along the[001]crystal direction.The results showed that the MgSc alloy of the bcc structure was first transformed into a body-centered orthorhombic structure with the stretching along the[001]crystal direction,but the difference between a and b was very small,close to the body-centered tetragonal structure.After the stretch reached a certain strain threshold,an orthorhombic transition occurred,continuing stretching and the strain reached 41.4%,it returned to the original bcc structure,at this time,the original[001]crystal axis become[-110],and the lattice constant still satisfied the relationship a=c=√2 b.That was,when bcc Mg_(80)Sc_(20)alloy was stretched along the[001]crystal direction to a strain of 41.4%,the structure would return to the bcc structure after a series of transformations.Electronic structure analysis also confirmed the bcc-fcc-fco-bcc transition.
作者
赵继颖
周游
孙霖评
武晓霞
那日苏
ZHAO Jiying;ZHOU You;SUN Linping;WU Xiaoxia;BAI Narsu(College of Physics and Electronic Information,Inner Mongolia Normal University,Hohhot 010022,China;Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials,Hohhot 010022,China)
出处
《内蒙古师范大学学报（自然科学汉文版）》
CAS
2023年第6期616-621,共6页
Journal of Inner Mongolia Normal University(Natural Science Edition)
基金
国家自然科学基金资助项目(11864030)
内蒙古自治区自然科学基金资助项目(2021MS01014,2023LHMS01001)
内蒙古自治区高等学校科学技术研究资助项目(NJZZ22607)。
关键词
MgSc合金
理想强度
非线性形变
第一性原理计算
MgSc alloy
ideal tensile strength
nonlinear deformation
first principles calculation
