2012/09/04 by Logan Ward, Anupriya Agrawal, Ward, Logan +5 · 1 citation
Engineering · Physics and Astronomy · #Advanced Materials Characterization Techniques #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Semiconductor materials and devices #Surface and Thin Film Phenomena #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.1209.0619
4800 words, 6 figures, 3 tables
arxiv created 2012/09/04 · openalex publication_date 2012/09/04 · arxiv updated 2012/09/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The most critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the availability of suitable interatomic potentials. In this work, we demonstrate a simple procedure to generate a library of accurate binary potentials using already-existing single-element potentials that can be easily combined to form multi-component alloy potentials. For the Al-Ni, Cu-Au, and Cu-Al-Zr systems, we show that this method produces results comparable in accuracy to alloy potentials where all parts have been fitted simultaneously, without the additional computational expense. Furthermore, we demonstrate applicability to both crystalline and amorphous phases.