论文标题
平均群集方法，包括KKR-CPA中的化学短距离顺序
An averaged cluster approach to including chemical short range order in KKR-CPA
论文作者
论文摘要
单位korringa-kohn-rostoker相干势近似（KKR-CPA）忽略了无序金属系统中存在的短距离顺序。在本文中，我们建立了一种新技术来通过嵌入显示化学短距离（SRO）的平均群集来解决这一缺点。 SRO的程度可以通过外部定义的顺序参数调整。该平均群集可以嵌入单个位点CPA介质中，也可以是自一获得的包含SRO信息的有效介质。通过将其应用于两个合金系统-CuZN体内的立方体（BCC）实心溶液和Alcrtiv（Alcrtiv），这是该方法的有效性。在上述两个系统中，还提供了非自愿和自洽模式之间的比较。我们使代码在互联网上可用。讨论了这项工作的计划扩展。
The single-site Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) ignores short range ordering present in disordered metallic systems. In this paper, we establish a new technique to fix this shortcoming by embedding an averaged cluster that displays chemical short range order (SRO). The degree of SRO can be tuned by externally defined order parameters. This averaged cluster can be embedded in the single site CPA medium, or a self-consistently obtained effective medium that contains SRO information. The validity of this method is demonstrated by applying it to two alloy systems - the CuZn body centered cubic (BCC) solid solution, and AlCrTiV, a four-element BCC high entropy alloy. A comparison between the non-self-consistent and self-consistent modes is also provided for the two above mentioned systems. We make the code available on the internet. Planned extensions to this work are discussed.
