Journal of chemical theory and computation
An Accurate Two-Body Interaction Model for Describing the Structure-Energy Relationship of Binary Alloys.
Jiapeng Huang, Chao Wu
Published: 202510.1021/acs.jctc.5c00951
Abstract
Extraordinary properties of alloys rely on their atomistic level structures; however, a systematic study of their rich and complex structures often remains missing due to the lack of efficient and accurate tools. Herein, a simple two-body interaction…
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