(1. 沈阳大学 师范学院, 沈阳 110015;
2. 东北大学 理学院; 沈阳 110006)
摘 要: 采用嵌入原子法对铝晶界上Mg的偏析性质及其对晶界性能的影响进行了计算机模拟。结果表明， Mg的晶界偏析具有自发性，并且降低基体的电荷密度和空位形成能， 从而导致晶界脆化。
关键字: 铝合金； 晶界偏析； 嵌入原子方法；计算机模拟
（1. Teachers College, Shenyang University, Shenyang 110015, P.R.China;
2. College of Sciences, Northeastern University, Shenyang 110006, P.R.China）
Abstract:The characteristics of grainboundary segregation of Mg in Al alloy and its effectson the grainboundary properties have been simulated by computer based on the embeddedatom method. The simulation results can be summarized as follows: the grainboundary segregation of Mg in Al alloy is a spontaneous behavior, the chargedensity between Al atoms and the vacancy formation energy at grain boundaries would be lowered while Mg segregated in grain boundaries which leads to the grainboundary brittleness of Al alloy.
Key words: aluminum alloy； grainboundary segregation； embeddedatom method； computer simulation
