摘要(Abstract)：
采用基于第一性原理的平面波贋势法,计算L1_2-Al_3Li金属间化合物的(100)、(110)、(111)3个低指数晶面的表面能。结果表明,Al_3Li的(100)、(110)晶面分别具有Al-Li表面终端和富Al表面终端2种非化学计量比结构,(111)晶面只有一种化学计量比表面终端结构,而且具有最小的表面能(约0.757 J/m~2),定量计算与电子性质定性分析结果完全一致。
关键词(KeyWords)：金属间化合物;表面能;第一性原理
基金项目(Foundation): 国家自然科学基金项目(51971249,51702277);; 山东省自然科学基金项目(ZR2020KE012);; 山东省高等学校科技计划项目(J18KA037)
作者(Author): 张倩,王营,房洪杰,余琨,江勇,姚建刚
DOI: 10.13349/j.cnki.jdxbn.20210409.001
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