Mg_(2)Ca作为增强相的第一性原理研究  

First-principles Study of Mg_(2)Ca as a Strengthening Phase

作　　者：靳帅帅 游志勇[1] 蒋傲雪 孙春乐 王立波 张腾 刘世龙 JIN Shuaishuai;YOU Zhiyong;JIANG Aoxue;SUN Chunle;WANG Libo;ZHANG Teng;LIU Shilong(College of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan 030024)

机构地区：[1]太原理工大学材料科学与工程学院,太原030024

出　　处：《特种铸造及有色合金》2025年第1期46-52,共7页Special Casting & Nonferrous Alloys

摘　　要：通过第一性原理计算研究了Mg_(2)Ca与α-Mg基体之间的界面能。Mg_(2)Ca(0001)面的表面能低于α-Mg(0110)表面的,更低于α-Mg(0001)表面。α-Mg(0001)面与Mg_(2)Ca(0001)Mg终止面之间的界面拥有最大的界面粘附功和最低的界面能(低于α-Mg熔体固液界面能的0.1 J/m^(2)),这表明Mg_(2)Ca相对于α-Mg基体来说有异质形核的效果。由于其无稀土低成本的特性,Mg2Ca作为增强相将在镁合金强韧化中有广阔的应用前景。The interface energy between Mg_(2)Ca andα-Mg matrix was investigated using first-principles calculations.The surface energy of Mg_(2)Ca(0001)plane is lower than that ofα-Mg(0110)surface,and even lower than that ofα-Mg(0001)surface.The interface betweenα-Mg(0001)surface and Mg-terminated Mg_(2)Ca(0001)surface exhibits the highest interfacial adhesion energy and the lowest interface energy(lower than the solid-liquid interface energy ofα-Mg of 0.1 J/m^(2)),indicating the heterogenous nucleation effect of Mg_(2)Ca compared to theα-Mg matrix.Due to its low-cost and non-rare-earth characteristics,Mg_(2)Ca shows promising potential as a strengthening phase for toughening magnesium alloys.

关 键 词：Mg_(2)Ca 表面能 界面能 增强相 

分 类 号：TG46.22[金属学及工艺—焊接] TP311[自动化与计算机技术—计算机软件与理论] O643[自动化与计算机技术—计算机科学与技术]