Efficient Ab initio Modeling of Random Multicomponent Alloys

Journal Article · 08 March 2016 · Physical Review Letters

DOI: https://doi.org/10.1103/PhysRevLett.116.105501 · OSTI ID:1357610

Jiang, Chao ^[1]; Uberuaga, Blas P. ^[1]

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1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Here, we present in this Letter a novel small set of ordered structures (SSOS) method that allows extremely efficient ab initio modeling of random multi-component alloys. Using inverse II-III spinel oxides and equiatomic quinary bcc (so-called high entropy) alloys as examples, we also demonstrate that a SSOS can achieve the same accuracy as a large supercell or a well-converged cluster expansion, but with significantly reduced computational cost. In particular, because of this efficiency, a large number of quinary alloy compositions can be quickly screened, leading to the identification of several new possible high entropy alloy chemistries. Furthermore, the SSOS method developed here can be broadly useful for the rapid computational design of multi-component materials, especially those with a large number of alloying elements, a challenging problem for other approaches.

• Research Organization: Idaho National Laboratory (INL), Idaho Falls, ID (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
• Grant/Contract Number: AC07-05ID14517; AC52-06NA25396
• OSTI ID: 1357610
• Alternate ID(s): OSTI ID: 1240764
• Report Number(s): INL/JOU-16-37959; PRLTAO
• Journal Information: Physical Review Letters, Vol. 116, Issue 10; ISSN 0031-9007
• Publisher: American Physical Society (APS)Copyright Statement
• Country of Publication: United States
• Language: English