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

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 & sdot;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.