Ahmad Ostovari Moghaddam , Rahele Fereidonnejad , Mohammad Moaddeli , Dmitry Mikhailov , Andrey S. Vasenko , Evgeny Trofimov
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引用次数: 0
Abstract
The second nearest-neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials were developed for Zr-X (X = Co, Fe, Ni) binary alloys. The structural, mechanical and thermodynamic properties of various stable and metastable phases in Zr-Co, Zr-Fe and Zr-Ni binary systems were calculated by molecular dynamic (MD) simulation using the developed 2NN-MEAM potentials. The results obtained by MD simulation using the 2NN-MEAM potentials exhibited good consistency with the experimental data or first-principles calculations. The potentials can be utilized to investigate the atomic scale physical metallurgy of Zr-based binary, multinary and high entropy alloys and adjust their composition and microstructure to meet the specific requirements entailed in harsh environments.
期刊介绍：
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.
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