Mg_(17)Al_(12)(110)表面终端稳定性的密度泛函理论研究  

DFT study on termination stabilities of Mg_(17)Al_(12)(110)surface

作　　者：王家佳[1] 芦子杰 张开骁[2] 应国兵[1] 李保松[1] 陈建清[1] 宋丹[1] 江静华[1] 马爱斌[1] Jia-jia WANG;Zi-jie LU;Kai-xiao ZHANG;Guo-bing YING;Bao-song LI;Jian-qing CHEN;Dan SONG;Jing-hua JIANG;Ai-bin MA(College of Mechanics and Materials,Hohai University,Nanjing 210098,China;College of Science,Hohai University,Nanjing 210098,China)

机构地区：[1]河海大学力学与材料学院,南京210089 [2]河海大学理学院,南京210089

出　　处：《Transactions of Nonferrous Metals Society of China》2023年第3期755-764,共10页中国有色金属学报（英文版）

基　　金：the financial supports from the National Natural Science Foundation of China (Nos. 11872171, 52171335, 51878246)。

摘　　要：Mg_(17)Al_(12)(110)面具有T1~T5共5个可能的终端结构。长期以来,T3一直被认为是该表面最稳定的终端,然而最近的理论计算表明T1终端可能更加稳定。为了解决这一争议,本文作者采用密度泛函理论计算揭示Mg_(17)Al_(12)(110)面最稳定的终端形式。表面能计算结果表明,不论Mg_(17)Al_(12)(110)面是否存在缺陷,T1总是该面最稳定的终端。T1终端的高稳定性可能与Mg_(17)Al_(12)中的Al截角四面体有关,因为只有沿着T1终端截取Mg_(17)Al_(12)(110)面才不会破坏Al截角四面体的完整性。除了揭示最稳定的终端,还计算了Mg_(17)Al_(12)(110)面的功函数,结果表明该面的功函数主要由表面的AlMg缺陷浓度决定。The Mg_(17)Al_(12)(110)surface has five possible terminations(T1−T5).The T3 termination has been regarded as the most stable termination for long time,whereas recent theoretical calculations have revealed that the T1 termination is the most stable one.To solve the dispute,density functional theory calculations were performed in this study to unravel the most stable termination of Mg_(17)Al_(12)(110)surface.Surface energy calculation results show that,whether defects are considered or not,the T1 termination is always the most stable termination of Mg_(17)Al_(12)(110)surface.The stability of T1 termination may be ascribed to the Al truncated-tetrahedron because only cutting Mg_(17)Al_(12)along T1 termination of(110)surface will not destroy the integrity of Al truncated-tetrahedron.In addition to unraveling the most stable termination,work functions of Mg_(17)Al_(12)(110)surface were also calculated.The results show that the work function of Mg_(17)Al_(12)(110)surface is mainly controlled by concentration of surface AlMg defects.

关 键 词：Mg_(17)Al_(12) 表面终端 密度泛函理论 表面能 功函数 

分 类 号：TG146.22[一般工业技术—材料科学与工程]