Molecular dynamics simulation of the structure and transport properties of Fe-Cr-Ni alloy melts

IF 3.2 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of Non-crystalline Solids Pub Date : 2024-12-12 DOI:10.1016/j.jnoncrysol.2024.123362

Chunlin Luo , Yi Min , Peiyao Guo , Feichi Chen , Shiyan Jiao , Chengjun Liu

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Abstract

This study uses molecular dynamics simulations to explore the structure, self-diffusion coefficients, and viscosity of Fe-Cr-Ni alloy melts across varying Cr contents and temperatures. Self-diffusion coefficients were determined using mean square displacement, and viscosity was evaluated via the Green-Kubo method and reverse non-equilibrium molecular dynamics (RNEMD). Higher Cr content enhances bonding with Ni and weakens Cr interactions, leading to a compact Cr coordination structure, which loosens with rising temperature. Diffusion follows Ni > Fe > Cr, with coefficients increasing significantly with temperature. Viscosities from both methods align, with RNEMD yielding more precise values. At 1950 K, RNEMD-determined viscosities for Cr contents of 13 %, 18 %, 23 %, and 28 % were 6.042, 5.985, 6.132, and 6.239 mPa·s, respectively. These findings provide crucial insights into the structure-transport property relationship in liquid alloys, offering a valuable reference for multicomponent iron-based melts research.

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来源期刊

Journal of Non-crystalline Solids 工程技术-材料科学：硅酸盐

CiteScore

6.50

自引率

11.40%

发文量

576

审稿时长

35 days

期刊介绍： The Journal of Non-Crystalline Solids publishes review articles, research papers, and Letters to the Editor on amorphous and glassy materials, including inorganic, organic, polymeric, hybrid and metallic systems. Papers on partially glassy materials, such as glass-ceramics and glass-matrix composites, and papers involving the liquid state are also included in so far as the properties of the liquid are relevant for the formation of the solid. In all cases the papers must demonstrate both novelty and importance to the field, by way of significant advances in understanding or application of non-crystalline solids; in the case of Letters, a compelling case must also be made for expedited handling.