Hcp结构Mg75Sc25和Mg75Ti25合金基面层错能的计算  

Calculation of Basal-plane Stacking Fault Energy of Hcp Mg75Sc25 and Mg75Ti25 Alloys

作　　者：温都日娜 周游 武晓霞 那日苏[1,2] Wendurina;ZHOU You;WU Xiao-xia;B.Narsu(College of Physics and Electronic Information,Inner Mongolia Normal University,Hohhot 010022,China;Inner Mongolia Key Laboratory of Physics and Chemistry of Functional Materials,Hohhot 010022,China)

机构地区：[1]内蒙古师范大学物理与电子信息学院,内蒙古呼和浩特010022 [2]内蒙古自治区功能材料物理与化学重点实验室,内蒙古呼和浩特010022

出　　处：《内蒙古师范大学学报（自然科学汉文版）》2020年第6期529-534,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(11464037,11864030);内蒙古自然科学基金资助项目(2017MS0111)。

摘　　要：采用轴向作用伊辛模型结合特殊准随机结构(SQS)计算研究Mg75Sc25和Mg75Ti25合金hcp相的基面层错能,讨论局域原子弛豫、超胞尺寸对层错能的影响。结果表明,局域原子弛豫对MgTi合金层错能影响明显,对MgSc影响不明显。计算得到的层错能均在合理范围内,尺寸较大时SQS模型给出的层错与现有计算值和相干势近似给出的结果非常接近,四种基面层错能的大小关系符合单质hcp金属层错能普遍规律,说明只要SQS模型足够大,并能有效模拟合金的组分无序状态,则SQS模型结合轴向作用伊辛模型能够给出可靠的合金层错能预测值。The basal plane stacking fault energy(SFE)of hcp Mg75Sc25 and Mg75Ti25 alloys was calculated by using axial Ising model in combination with Special Quasirandom Structure(SQS)and the effects of local lattice relaxation and supercell size were studied on stacking fault energy.The results indicated that the local lattice relaxation had significant effect on SFE of MgTi alloys,while had negligible effect on MgSc.All the calculated SFEs were reasonable for Mg alloys,and the SFEs given by larger SQS were in close agreement with the available calculated values and those obtained from coherent potential approximation.Furthermore,the numerical relation of four basal plane SFEs agreed with the generic law of SFE in hcp alloys,demonstrating that axial Ising model in combination with large enough SQS effectively simulated the random lattice occupation and predicted the SFE reasonably.

关 键 词：堆垛层错能 MG合金 特殊准随机结构 轴向作用伊辛模型 

分 类 号：TG132.2[一般工业技术—材料科学与工程]