Measuring solid-liquid interfacial properties outside of equilibrium via synthetic driving force molecular dynamics simulations
Year: 2026
Type: article
Abstract: The solid-liquid interfacial free energy γ and mobility M are critical parameters governing solidification microstructures, but their precise determination outside of equilibrium remains a significant challenge. In this study, we propose a novel computational methodology to determine the temperature-dependent solid-liquid interfacial properties using the Energy-Conserving Orientational (ECO) force within the framework of molecular dynamics (MD) simulations. By introducing a synthetic driving force that opposes the combined effects of curvature and undercooling, we established a system of equations that allows for the simultaneous extraction of interfacial stiffness and mobility. This method is validated using an EAM potential for Nickel across a temperature range from 0.88 to 0.97 of the melting temperature T m . Our results reveal a non-monotonic temperature dependence for the solid-liquid interfacial energy, which initially decreases with increasing temperature before reaching an approximately constant value at higher temperatures. In contrast, the interfacial mobility exhibits an upward trend with increasing temperature; there is some evidence of a structural transformation around 0.92 T m . This work provides a robust and direct atomistic approach to access off-equilibrium interfacial properties without requiring thermodynamic integration or auxiliary simulation techniques and offers new insight into the temperature dependence of interfacial energy.
Source: Computational Materials Science
Authors: Meizhong Lyu, Elizabeth A. Holm
Institution: University of Michigan
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,290
Awards: G1453181110, Track 4: Advanced CI Coordination Ecosystem: Monitoring and Measurement Services, Collaborative Research: DMREF: Uncovering Mechanisms of Grain Boundary Migration in Polycrystals for Predictive Simulations of Grain Growth, G3406661761, G3562386289, Track 1: ACCESS Resource Allocations Marketplace and Platform Services (RAMPS), G4010157413, ACO: An Open CI Ecosystem to Advance Scientific Discovery (OpenCI), Track 3: COre National Ecosystem for CyberinfrasTructure (CONECT), G5212984984, G5367127336, G5464919783, G6121277264, G6965887028, G8174472116, Track 2: Customized Multi-tier Assistance, Training, and Computational Help (MATCH) for End User ACCESS to CI, G9000376330
OpenAlex ID: W7214441337