Ab-initio Calculations of Properties of Ordered and Disordered Alloys

该奖项是通过NSF倡议， 真实的材料的计算方法， 高性能计算和通信计划。 这 该奖项被评为高优先小组审查。 研究 替代合金的电子结构和性质将 与橡树岭国家实验室合作进行 使用2048节点的英特尔PARAGON计算机。 理论和方法的最新发展已经进展到 在那里计算形成能和其他物理 固体替代合金的性质给出的结果是， 与实验结果吻合较好。 该研究计划将扩大 这一理论，并开发新的算法来阐明潜在的 电子机构的几个技术问题 兴趣，如第三合金的位置选择性的起源 二元金属间合金中的添加剂。 因为所需的 计算目前超出了当前矢量的限制 超级计算机，该理论将在新的 大规模并行超级计算机的一代，以及相关的 将开发算法和代码。 %%% 这项计算研究将集中在计算 重要类别金属合金的电子性质。 的 计算是复杂的，准确的， 与实际测量值比较。 由于这个问题的复杂性， 工作，计算将在新一代的 橡树岭国家实验室的大规模并行计算机。 的 将开发必要的计算机代码。 这项研究是由美国国家科学基金会的一项倡议资助的， 真实的材料的计算方法， 高性能计算和通信倡议。

This award is being made through the NSF initiative for Computational Approaches to Real Materials which was part of the High Performance Computing and Communications Initiative. This award was rated High Priority by panel review. Research on the electronic structure and properties of substitutional alloys will be conducted in collaboration with Oak Ridge National Laboratory using the 2048-node Intel PARAGON computer. Recent developments of theory and methodology have progressed to where calculations of formation energies and other physical properties of solid substitutional alloys give results that are in good agreement with experiment. The proposed research will extend this theory and develop new algorithms to elucidate the underlying electronic mechanisms in several problems of technological interest, such as the origins of site selectivity of third alloy additions in binary intermetallic alloys. Since the required calculations are presently beyond the limits of current vector supercomputers, the theory will be implemented on the new generation of massively parallel supercomputers, and the associated algorithms and codes will be developed. %%% This computational research will focus on calculating the electronic properties of important classes of metallic alloys. The calculations are sophisticated ones which are accurate in comparison with actual measurements. Due to the complexity of this work, the calculations will be performed on a new generation massively parallel computer at Oak Ridge National Laboratory. The necessary computer codes will be developed. This research is funded through a NSF initiative called Computational Approaches to Real Materials which is part of the High Performance Computing and Communication Initiative.