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用第一原理方法对Al-Ce二元合金系统的金属间化合物进行了结构优化和总能量计算,通过拟合状态方程,得到体弹性模量及体弹性模量对压强的微分,计算得到的金属间化合物的形成焓与实验值以及其他理论结果相符。
The first principle method was used to optimize the structure and total energy of the intermetallic compounds in the Al-Ce binary alloy system. By fitting the equation of state, the differential of bulk modulus and bulk modulus to pressure was obtained. The enthalpy of formation of intermetallic compounds is consistent with the experimental results and other theoretical results.