Understanding grain boundaries–The role of crystallography, structural descriptors and machine learning

S Patala - Computational Materials Science, 2019 - Elsevier
Grain boundaries (GBs) influence a wide array of physical properties in polycrystalline
materials and play an important role in governing microstructural evolution under extreme …

Structural building-blocks of disordered Cu-Zr alloys

WP Weeks, KM Flores - Acta Materialia, 2024 - Elsevier
The atomic structures of Cu-Zr alloys have been extensively studied due to the unusually
high glass forming ability of this system. In this work, we investigate the nearest-neighbor …

Short-range order structure motifs learned from an atomistic model of a Zr50Cu45Al5 metallic glass

JJ Maldonis, AD Banadaki, S Patala, PM Voyles - Acta Materialia, 2019 - Elsevier
The structural motifs of a Zr 50 Cu 45 Al 5 metallic glass were learned from atomistic models
using a new structure analysis method called motif extraction that employs point-pattern …

Using characteristic structural motifs in metallic liquids to predict glass forming ability

WP Weeks, KM Flores - Intermetallics, 2022 - Elsevier
Despite intense interest in the discovery and design of metallic glasses, the efficient a priori
identification of novel glass-formers without the need for time-consuming experimental …

[PDF][PDF] 机器学习在非晶材料中的应用

吴佳琦, 孙奕韬, 汪卫华, 李茂枝 - 中国科学: 物理学力学天文学, 2020 - bmgchina.com
摘要作为新兴非晶材料的金属玻璃由于其优异的力学, 物理以及化学性能而被广泛研究.
玻璃形成能力一直是制约着非晶材料发展的重要问题, 为了设计出具有良好玻璃形成能力的非晶 …

Graph-component approach to defect identification in large atomistic simulations

JA Bilbrey, N Chen, S Hu, PV Sushko - Computational Materials Science, 2022 - Elsevier
The graph-theoretical concept of connected components is employed to extract the evolution
of defect configurations in a polycrystalline aluminum structure containing∼ 8.3 million …

Local structure analysis of model metal-metal and metal-metalloid metallic glasses

J Maldonis - 2019 - minds.wisconsin.edu
Materials scientists lack a general, abstract description of the atomic structure of metallic
glasses (MGs). Structural descriptions developed for crystals and crystal defects are …

Characteristic Structural Motifs in Metallic Liquids and Their Relationship to Glass Forming Ability

WP Weeks, KM Flores - Available at SSRN 3910591, 2022 - papers.ssrn.com
Despite intense interest in and research on metallic glasses, one question remains
predominantly unanswered: Why are certain alloys better glass-formers than others? Here …