TiAl合金形成热模拟研究  

Simulating Heat of Formation in a TiAl Alloy

作　　者：陈学善[1] 杜安[1] 

机构地区：[1]东北大学理学院,辽宁沈阳110819

出　　处：《东北大学学报（自然科学版）》2011年第4期541-544,共4页Journal of Northeastern University(Natural Science)

基　　金：国家自然科学基金资助项目(50771025);沈阳市科技计划项目(1071199-1-00-2)

摘　　要：调整了MAEAM模型中的电子密度参数比,并以相图为基础考虑每个成分比的相结构,应用改进分析型嵌入原子方法(MAEAM)计算了TiAl合金形成热.计算结果与Miedema理论结果进行了比较,二者的变化趋势一致.为了说明计算方法的可靠性,用同样的方法计算了NiAl合金和FeAl合金形成热.模拟结果与实验结果和第一性原理计算结果相一致.The MAEAM model describing the constant ratio of electron density was adjusted,and the phase structure of each component ratio was taken into account based on phase diagrams.Heat of formation of a TiAl alloy was calculated using MAEAM theory.The calculation result yielded change trends consistent with results using the Miedema theory.In order to evaluate the reliability of the proposed calculation method,the heat of formation of NiAl alloys and FeAl alloys was calculated.Calculation results agreed with experimental values and the first principle calculation results.

关 键 词：改进分析型嵌入原子方法 MIEDEMA理论 TIAL合金 形成热 模拟 

分 类 号：TG146[一般工业技术—材料科学与工程]