Atomistic Approach to Ordering Phenomena in Intermetallic Alloys

基于基于Hohenberg-Kohn密度泛函理论的模型原子哈密顿量，通过数值模拟和重整化群计算，研究了金属间合金中有序的统计力学。哈密顿量的构造基于化学结合的有效介质理论，该理论对金属中费米电子海介导的原子间相互作用提供了简单而准确的描述。要研究的具体体系包括具有准晶结构的铜金二元合金和铝基过渡合金。我们将研究平衡和非平衡现象。拟议的研究将对两类合金的相图进行理论研究，包括平衡效应和动力学效应。铜-金体系是一种典型的二元合金，在实验中得到了很好的研究。铝基过渡合金由于可以形成准晶相而具有更大的技术重要性和额外的科学价值。首席研究员通过妇女职业发展研究机会奖开展了初步工作。

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.