Discovering Stable Amorphous Ceramics: From Computational Prediction to Thin‐Film Synthesis DOI
Oleksandr Pshyk, Siarhei Zhuk, Jyotish Patidar

et al.

Advanced Materials, Journal Year: 2025, Volume and Issue: unknown

Published: May 23, 2025

Abstract Amorphous materials offer unique functional characteristics, which are not observed in their crystalline counterparts making them invaluable for many applications science and technology, such as electronic optical devices, solid‐state batteries, protective coatings. However, finding compositions that stable against crystallization and/or phase separation, at the same time needed functionality amorphous is still largely done by serendipity or trial‐and‐error. In this work, using yttrium tungsten nitride a prototype, it shown how computational random structure sampling provides robust method to identify exhibit highly corrugated potential energy surface with narrow local minima, consequently hard crystallize remain phase. Synthesis experiments prove predicted readily synthesized an no detectable precipitates. High‐throughput conventional characterization of structural, physical, properties discovered compound reveal its attractive possible application potential. The proposed workflow combining theory experiment broadly applicable discovery wide range ceramic materials, paving way advanced diverse emerging technologies.

Language: Английский

Discovering Stable Amorphous Ceramics: From Computational Prediction to Thin‐Film Synthesis DOI
Oleksandr Pshyk, Siarhei Zhuk, Jyotish Patidar

et al.

Advanced Materials, Journal Year: 2025, Volume and Issue: unknown

Published: May 23, 2025

Abstract Amorphous materials offer unique functional characteristics, which are not observed in their crystalline counterparts making them invaluable for many applications science and technology, such as electronic optical devices, solid‐state batteries, protective coatings. However, finding compositions that stable against crystallization and/or phase separation, at the same time needed functionality amorphous is still largely done by serendipity or trial‐and‐error. In this work, using yttrium tungsten nitride a prototype, it shown how computational random structure sampling provides robust method to identify exhibit highly corrugated potential energy surface with narrow local minima, consequently hard crystallize remain phase. Synthesis experiments prove predicted readily synthesized an no detectable precipitates. High‐throughput conventional characterization of structural, physical, properties discovered compound reveal its attractive possible application potential. The proposed workflow combining theory experiment broadly applicable discovery wide range ceramic materials, paving way advanced diverse emerging technologies.

Language: Английский

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