Efficient Ab&nbsp;initio Modeling of Random Multicomponent Alloys

Jiang, Chao; Uberuaga, Blas P.

doi:10.1103/PhysRevLett.116.105501

Efficient Ab initio Modeling of Random Multicomponent Alloys

Journal Article · Tue Mar 08 00:00:00 EST 2016 · Physical Review Letters

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

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

View Accepted Manuscript (DOE)

Research Organization:: Idaho National Laboratory, Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC07-05ID14517; AC52-06NA25396

OSTI ID:: 1357610

Alternate ID(s):: OSTI ID: 1240764

Report Number(s):: INL/JOU--16-37959

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 10 Vol. 116; ISSN 0031-9007; ISSN PRLTAO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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First-principles-based prediction of yield strength in the RhIrPdPtNiCu high-entropy alloy Yin, Binglun; Curtin, William A. npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0151-x	journal	February 2019
Theoretical investigations on structural, elastic, thermodynamic and electronic properties of Al ₃ Ti and Al ₃ V compounds in L1 ₂ structure under high pressure Meng, Fan-Shun; Yao, Zhen; Všianská, Monika Materials Research Express, Vol. 6, Issue 5 https://doi.org/10.1088/2053-1591/aafec0	journal	February 2019
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Intrinsic ductility of random substitutional alloys from nonlinear elasticity theory Winter, I. S.; de Jong, M.; Montoya, J. Physical Review Materials, Vol. 3, Issue 11 https://doi.org/10.1103/physrevmaterials.3.113608	journal	November 2019
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A Review of Multi-Scale Computational Modeling Tools for Predicting Structures and Properties of Multi-Principal Element Alloys Beyramali Kivi, Mohsen; Hong, Yu; Asle Zaeem, Mohsen Metals, Vol. 9, Issue 2 https://doi.org/10.3390/met9020254	journal	February 2019

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