Sorkin V, Yu Z G, Chen S, Tan Teck L, Aitken Z H, Zhang Y W
Institute of High Performance Computing, A*STAR, Singapore, 138632, Singapore.
Sci Rep. 2022 Jul 13;12(1):11894. doi: 10.1038/s41598-022-16082-w.
Here, we present a preselected small set of ordered structures (PSSOS) method, a first principles-based high fidelity (HF), high throughput (HT) approach, for fast screening of the large composition space of high entropy alloys (HEAs) to select the most energetically stable, single-phase HEAs. Taking quinary AlCoCrFeNi HEA as an example system, we performed PSSOS calculations on the formation energies and mass densities of 8801 compositions in both FCC and BCC lattices and selected five most stable FCC and BCC HEAs for detailed analysis. The calculation results from the PSSOS approach were compared with existing experimental and first-principles data, and the good agreement was achieved. We also compared the PSSOS with the special quasi-random structures (SQS) method, and found that with a comparable accuracy, the PSSOS significantly outperforms the SQS in efficiency, making it ideal for HF, HT calculations of HEAs.
在此，我们提出了一种预选有序结构小集合（PSSOS）方法，这是一种基于第一性原理的高保真（HF）、高通量（HT）方法，用于快速筛选高熵合金（HEA）的大成分空间，以选择能量上最稳定的单相HEA。以五元AlCoCrFeNi HEA为例系统，我们对FCC和BCC晶格中8801种成分的形成能和质量密度进行了PSSOS计算，并选择了五种最稳定的FCC和BCC HEA进行详细分析。将PSSOS方法的计算结果与现有的实验数据和第一性原理数据进行了比较，结果吻合良好。我们还将PSSOS与特殊准随机结构（SQS）方法进行了比较，发现PSSOS在效率上显著优于SQS，同时具有相当的准确性，使其成为HEA的HF、HT计算的理想选择。
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