Pressure-dependent melting and crystallization of B2-NiAl from neural-network molecular dynamics

Abstract

We investigate pressure-dependent melting of ordered B2-NiAl using neural-network molecular dynamics with a Deep Potential interatomic model. Melting temperatures are determined from two-phase solid-liquid coexistence simulations over a broad pressure range, yielding the melting curve $T_m(P)$. Relative to available experimental and previous molecular-dynamics results, the present calculations predict a stronger increase of the melting temperature with pressure at elevated compression. To assess the thermodynamic consistency of the calculated melting line, we evaluate the enthalpy and volume changes upon melting and compare the Clapeyron slope with the derivative of the fitted $T_m(P)$ curve. The two estimates are in good agreement over most of the investigated pressure range, supporting the internal consistency of the coexistence results. To probe the character of melting, we perform a layer-resolved composition analysis of the coexistence configurations and find that the coexisting liquid remains essentially equiatomic at all studied pressures, with deviations of the aluminum fraction from the stoichiometric value not exceeding $5\times10^{-3}$. This provides direct atomistic evidence that melting of B2-NiAl remains congruent within the present model. Together, these results establish a thermodynamically consistent pressure-dependent melting description of B2-NiAl and clarify the character of its melting under compression.