TiAl合金形成热模拟研究

Simulating Heat of Formation in a TiAl Alloy

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.