US- France Cooperative Research: Theoretical Study of AlloyPhase Stability

该奖项将支持冶金领域的合作研究 加州大学的Didier de方丹博士 伯克利和H. Dreysse，《固体物理学》， 法国上阿尔萨斯大学，穆尔豪斯。 本项目是关于相平衡的理论研究， 金属、半导体或超导合金， 的表面和界面。 电子能带结构计算 已经发展到可以进行定量预测的地步， 关于各种竞争阶段的稳定性， 金属、合金和简单化合物。 统计分析 还开发了一些方法，通过将两种量子 和统计技术，某些类别的合金相图 现在几乎可以从第一原理推导出来。 的目的 拟议的合作研究将联合收割机的专业知识， 穆尔豪斯和伯克利的研究小组联合起来， 量子/统计计算的方法， 由两个小组独立开发。 伯克利集团 在合金的理论研究方面获得了相当多的专业知识 用簇变分法绘制的相图;穆尔豪斯群 专门研究固体的电子结构。 结果 这项研究将有助于了解预测 材料热力学

This award will support collaborative research in metallurgy between Dr. Didier de Fontaine, University of California at Berkeley and Dr. H. Dreysse, Laboratoire de Physique du Solide, University of Haute Alsace, Mulhouse, France. This project concerns the theoretical study of phase quilibrium in metal, semiconductor or superconducting alloys, including studies of surfaces and interfaces. Electronic band structure calculations have progressed to the point where quantitative prediction can be made concerning the stability of various competing phases in metals, alloys and simple compounds. Statistical thermodynamical methods have also been developed so that, by combining both quantum and statistical techniques, certain classes of alloy phase diagrams can now be derived almost from first principles. The purpose of the proposed collaborative research is to combine the expertise of both the Mulhouse and Berkeley groups to perform such combined quantum/statistical calculations by means of methods which have been developed by the two groups independently. The Berkeley group has gained considerable expertise in the theoretical study of alloy phase diagrams by the Cluster Variation method; the Mulhouse group has specialized in the electronic structure of solids. The results of this research will contribute to the understanding of predictive thermodynamics of materials.