Atomistic Approach to Ordering Phenomena in Intermetallic Alloys

金属间合金有序化的统计力学将 通过进行数值模拟和重整化 群计算的基础上模型原子哈密顿量推导 Hohenberg-Kohn密度泛函理论。 的 哈密顿量的构造是基于有效介质 化学结合理论，它提供了一个简单而准确的 费米介导的原子间相互作用的描述 金属中的电子海。 待研究的具体系统 包括铜-金二元合金和铝基过渡金属 表现出准晶体结构的合金。 我们将研究 平衡和非平衡现象。 %%% 本研究拟对该阶段进行理论研究 图，包括平衡和动力学效应，两个 合金的种类。 铜金系统是一个典型的二元系统 这是一个很好的实验研究。 铝基 过渡合金具有更重要的技术意义， 由于准晶相而引起的额外科学兴趣 它可以形成。 主要研究者进行了 通过妇女职业研究机会方案开展的初步工作 进步奖。

The statistical mechanics of ordering in intermetallic alloys will be studied by performing numerical simulations and renormalization group calculations based on a model atomistic hamiltonian derived from the Hohenberg-Kohn density functional theory. The construction of the hamiltonian is based on the effective medium theory of chemical binding which provides a simple yet accurate description of the interatomic interactions mediated by the fermi sea of electrons in a metal. The specific systems to be studied include copper-gold binary alloys and aluminum based transition alloys which exhibit quasicrystalline structures. We will study both equilibrium and nonequilibrium phenomena. %%% The proposed research will conduct theoretical studies of the phase diagrams, including both equilibrium and kinetic effects, for two classes of alloys. The copper-gold system is a prototypical binary alloy which is well studied experimentally. The aluminum based transition alloys are of more technological importance and are of additional scientific interest due to the quasicrystalline phases which can form. The Principal Investigator has conducted preliminary work through a Research Opportunities for Women Career Advancement Award.