Accelerated Exploration of Empty Material Compositional Space: Mg–Fe–B Ternary Metal Borides

Zhang, Zhen; Chen, Shiya; Zheng, Feng; Antropov, Vladimir; Sun, Yang; Ho, Kai-Ming

doi:10.1021/jacs.4c12648

Title: Accelerated Exploration of Empty Material Compositional Space: Mg–Fe–B Ternary Metal Borides

Journal Article · 19 November 2024 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.4c12648 · OSTI ID:2478239

^[1]; Chen, Shiya ^[2]; Zheng, Feng ^[3]; Antropov, Vladimir ^[4];

^[2]; Ho, Kai-Ming ^[1]

Iowa State University, Ames, IA (United States)
Xiamen University (China)
Jimei University, Xiamen (China)
Iowa State University, Ames, IA (United States); Ames Laboratory (AMES), Ames, IA (United States)

Borides are a family of materials with valuable properties for various applications. Their diverse structures and compositions, yet disparity in the constituent chemical elements for the known compounds, give elemental substitutions for prototypes great potential for material discovery. To explore uncharted material compositional space, we develop a workflow that joins high-throughput crystal structure prediction and automated diffraction pattern matching to discover new compounds with significant prediction and synthesis hurdles. Utilizing the workflow, we explore the empty Mg–Fe–B ternary compositional space, previously uncharted largely due to the immiscibility of Mg and Fe, as a paradigm. A total of 275 ternary boride prototypes are classified, using which we predict 23 (158) stable and metastable ternary phases within 50 (200) meV/atom above the convex hull. We identify Gd₂(FeB)₇-type Mg₂Fe₇B₇ and ZrCo₃B₂-type MgFe₃B₂ to match previously unsolved experimental powder X-ray diffraction (PXRD) patterns. The discovered Mg₂Fe₇B₇ and related channeled structures feature mismatched Mg and (FeB) sublattice periods, for which we conduct structural analyses with respect to the PXRD. They are predicted to exhibit exceptionally fast superionic transport of Mg and outstanding electrochemical performance, which serve as post-Li-ion battery candidate electrode materials. This result opens a new avenue for borides’ potential applications as electrode materials and fast ionic conductors. Furthermore, this work also portrays the map and landscape of ternary metal borides with similar chemical environments. With high efficiency, the prototype- and PXRD-assisted crystal structure prediction workflow opens a new avenue for exploring various material compositional spaces across the periodic table.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: Fundamental Research Funds for the Central Universities; National Natural Science Foundation of China; Natural Science Foundation of Xiamen; Natural Science Foundation of Xiamen Municipality; Research Foundation of Jimei University; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-07CH11358; SC0024284

OSTI ID:: 2478239

Report Number(s):: AL-J--665

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 48 Vol. 146; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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