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具有从头算精度的非晶态氧化镓塑性的大规模原子研究。

Large-scale atomistic study of plasticity in amorphous gallium oxide with ab-initio accuracy.

作者信息

Zhang Jiahui, Zhao Junlei, Byggmästar Jesper, Frankberg Erkka J, Kuronen Antti

机构信息

Department of Physics, University of Helsinki, P.O. Box 43, FI-00014, Helsinki, Finland.

Materials Science and Environmental Engineering Unit, Tampere University, 33720, Tampere, Finland.

出版信息

Sci Rep. 2025 Mar 19;15(1):9492. doi: 10.1038/s41598-025-93874-w.

DOI:10.1038/s41598-025-93874-w
PMID:40108245
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11923202/
Abstract

Compared to the widely investigated crystalline polymorphs of gallium oxide ([Formula: see text]), knowledge about its amorphous state is very limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic simulations to investigate the formation and plastic behavior of amorphous [Formula: see text] (a-[Formula: see text]). Amorphization of gallium oxide melt is successfully observed at ultrahigh cooling rates, including a distinct glass transition. The glass transition temperature is evaluated to range from 1234 to 1348 K at different cooling rates. Structural analysis shows similarities between a-[Formula: see text] and amorphous alumina (a-[Formula: see text]) in many aspects, including pair distribution function, coordination distribution, and bond angle distribution. In the tension simulations, highly plastic behavior at room temperature is observed, highly comparable to a-[Formula: see text]. Based on multiple quantitative characterization results, we show that a-[Formula: see text] exhibits a higher nucleation rate of localized plastic strain events compared to a-[Formula: see text], which can increase the material's resistance to shear banding formation during deformation.

摘要

与被广泛研究的氧化镓晶体多晶型物（[化学式：见正文]）相比，关于其非晶态的知识非常有限。借助机器学习原子间势，我们进行了大规模原子模拟，以研究非晶态[化学式：见正文]（a-[化学式：见正文]）的形成和塑性行为。在超高冷却速率下成功观察到氧化镓熔体的非晶化，包括明显的玻璃化转变。在不同冷却速率下，玻璃化转变温度评估为1234至1348K。结构分析表明，a-[化学式：见正文]与非晶态氧化铝（a-[化学式：见正文]）在许多方面具有相似性，包括对分布函数、配位分布和键角分布。在拉伸模拟中，观察到室温下具有高度塑性行为，与a-[化学式：见正文]高度可比。基于多个定量表征结果，我们表明，与a-[化学式：见正文]相比，a-[化学式：见正文]表现出更高的局部塑性应变事件成核速率，这可以增加材料在变形过程中对剪切带形成的抵抗力。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c90d/11923202/1ca842c33ddf/41598_2025_93874_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c90d/11923202/967ab313afdd/41598_2025_93874_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c90d/11923202/23ffcd59dc3a/41598_2025_93874_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c90d/11923202/6db5a1f61dd1/41598_2025_93874_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c90d/11923202/f76b1d85043f/41598_2025_93874_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c90d/11923202/43824fa769ac/41598_2025_93874_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c90d/11923202/1ca842c33ddf/41598_2025_93874_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c90d/11923202/967ab313afdd/41598_2025_93874_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c90d/11923202/23ffcd59dc3a/41598_2025_93874_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c90d/11923202/6db5a1f61dd1/41598_2025_93874_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c90d/11923202/f76b1d85043f/41598_2025_93874_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c90d/11923202/43824fa769ac/41598_2025_93874_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c90d/11923202/1ca842c33ddf/41598_2025_93874_Fig6_HTML.jpg

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