Interfacial properties and crystal growth of Ni and Ni₅₀Al₅₀ from molecular dynamics simulations Available to Purchase

Molecular dynamics simulations are used to determine the properties of the crystal–liquid interfaces of Ni and Ni₅₀Al₅₀. The interfacial free energies and kinetic growth coefficients for different crystal orientations are estimated using simulations of crystal–liquid systems at the melting temperature $T m$ from time- and wavenumber-dependent capillary wave height–height correlation functions. Growth coefficients are also determined from non-equilibrium simulations using the free solidification method, which compares well with those obtained from analysis of capillary wave fluctuations. Crystal growth in pure Ni is about a factor of 10 faster than in the binary Ni₅₀Al₅₀ system. The interfacial properties of the B2 intermetallic crystal phase of Ni₅₀Al₅₀ exhibit much lower anisotropy than those of the face-centered cubic crystalline structure of Ni.