Computer Simulation of the Thermodynamics of Coherent Interfaces

基于相干界面图上的交替相位图上的不公正行为的分类，已被研究。Cluster variation method （CVM） calculations were applied to the fcc-L1-D22 interphase boundary， and the interphase boundary （IPB） energy， concentration profile and segregation， site preference and fcc/ L1-D22-partitioning were computed。网站偏好和分区之间的强烈相关性及其温度依赖性已被发现。Moreover，带来的影响是，与IPB之间的A和B分离，并增加了它们的能量。其他类型的impurities segregated towards the IPB but lowered its energy only slightly.The （111） and （100） antiphase boundary （APB） energies in NI（D23），D2Al alloyed with Ti were calculated from first principles。有效的相互作用是从电子总能量计算和非常大的尺度CVM计算出来的（使用1000个相关函数）已经完成。Ti strongly segregated away from the （111） and （100） APBs and raises the APB energy by as much as much as 50 mJ/m-D12-D1 per a/o Ti。本结果与实验数据（scarce）一致，但较长的弹性神经系统的影响是有限的。因此，有一种新的方法来计算这一贡献，以解决污染物的能量，并应用于FCC铝矩阵中的镁、Sr、锂和真空，并应用于GaAs中的抗污染。在某种令人惊讶的情况下，精确的解决方案的能量将被展示出来，以获得良好的混合物。

The classification of impurity behavior at coherent interfaces based on the ternary phase diagram, was studied. Cluster variation method (CVM) calculations were applied to the fcc - L1ィイD22ィエD2 interphase boundary, and the interphase boundary (IPB) energy, concentration profile and segregation, site preference and fcc/ L1ィイD22ィエD2 partitioning were computed. A strong correlation between site preference and partitioning and its temperature dependence was discovered. Moreover, impurities which have repulsive interactions with both A and B segregate away from an IPB and increase its energy. Other types of impurities segregated towards the IPB but lowered its energy only slightly.The (111) and (100) antiphase boundary (APB) energies in NIィイD23ィエD2Al alloyed with Ti were calculated from first principles. Effective interatomic interactions were computed from electronic total energy calculations and very large scale CVM calculations (using 10s of thousands of correlation functions) were carried out. Ti strongly segregated away from the (111) and (100) APBs and raises the APB energy by as much as 50 mJ/mィイD12ィエD1 per a/o Ti. This result agrees with the (scarce) experimental data.Sofar the effect of the long-ranged elastic strain was neglected. Therefore, a new way to compute this contribution to the solution energy of impurities was derived and applied to Mg, Sr, Li and vacancies in an fcc Al matrix and applied to antisite defects in GaAs. Somewhat surprisingly, the accurate solution energies were shown to be useful for obtaining enthalpies of mixing as well.