Machine Learning Directed Search for Ultraincompressible, Superhard Materials

Journal of the American Chemical Society
Aria Mansouri TehraniJakoah Brgoch

Abstract

In the pursuit of materials with exceptional mechanical properties, a machine-learning model is developed to direct the synthetic efforts toward compounds with high hardness by predicting the elastic moduli as a proxy. This approach screens 118 287 compounds compiled in crystal structure databases for the materials with the highest bulk and shear moduli determined by support vector machine regression. Following these models, a ternary rhenium tungsten carbide and a quaternary molybdenum tungsten borocarbide are selected and synthesized at ambient pressure. High-pressure diamond anvil cell measurements corroborate the machine-learning prediction of the bulk modulus with less than 10% error, as well as confirm the ultraincompressible nature of both compounds. Subsequent Vickers microhardness measurements reveal that each compound also has an extremely high hardness exceeding the superhard threshold of 40 GPa at low loads (0.49 N). These results show the effectiveness of materials development through state-of-the-art machine-learning techniques by identifying functional inorganic materials.

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Citations

Dec 5, 2018·Angewandte Chemie·Zihao ZhangSheng Dai
Sep 6, 2019·Advanced Materials·Volker L DeringerGábor Csányi
Sep 26, 2019·Angewandte Chemie·Connor W ColeyKlavs F Jensen
May 13, 2020·Research : a Science Partner Journal·Maxwell T DyllaG Jeffrey Snyder
Feb 20, 2020·Scientific Data·Annika StukeHarald Oberhofer
Jul 17, 2020·The Journal of Chemical Physics·Kazuki MoritaAron Walsh
Aug 9, 2020·Physical Chemistry Chemical Physics : PCCP·Steph-Yves LouisJianjun Hu
Feb 1, 2020·Science·Kevin KaufmannKenneth S Vecchio
Dec 5, 2020·Advanced Materials·Ziyan ZhangJakoah Brgoch
Mar 20, 2021·ACS Applied Materials & Interfaces·Yongcheng LiangGuo-Jun Zhang
Jun 8, 2021·Inorganic Chemistry·Emily C SchuellerRam Seshadri
Nov 11, 2020·Journal of the American Chemical Society·Seyed Mohamad MoosaviBerend Smit
Dec 10, 2020·ACS Applied Materials & Interfaces·Camilo A F SalvadorCaetano R Miranda
Dec 12, 2018·Inorganic Chemistry·Susan E Latturner, Julia Y Chan
Aug 21, 2021·ACS Biomaterials Science & Engineering·Carolin A RickertOliver Lieleg
Jul 1, 2020·Journal of Chemical Information and Modeling·Peng GaoVassiliki-Alexandra Glezakou
Dec 21, 2019·ACS Applied Materials & Interfaces·Ya ZhuoJakoah Brgoch
May 8, 2019·Journal of the American Chemical Society·Georgiy AkopovRichard B Kaner
Sep 27, 2020·Scientific Reports·Trevor David RhoneEfthimios Kaxiras
Oct 5, 2021·Journal of the American Chemical Society·Manzhang XuZheng Liu

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