(1. 沈陽(yáng)大學(xué) 師范學(xué)院, 沈陽(yáng) 110015;
2. 東北大學(xué) 理學(xué)院; 沈陽(yáng) 110006)
摘 要: 采用嵌入原子法對(duì)鋁晶界上Mg的偏析性質(zhì)及其對(duì)晶界性能的影響進(jìn)行了計(jì)算機(jī)模擬。結(jié)果表明， Mg的晶界偏析具有自發(fā)性，并且降低基體的電荷密度和空位形成能， 從而導(dǎo)致晶界脆化。
關(guān)鍵字: 鋁合金； 晶界偏析； 嵌入原子方法；計(jì)算機(jī)模擬
（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
