Metastable liquid properties and rapid crystal growth of Ti-Ni-Al alloy investigated by electrostatic levitation and molecular dynamics simulation

摘要

Electrostatic levitation technique and molecular dynamics simulation were performed to investigate the thermophysical properties,liquid structure and crystal growth dependence on undercooling of Ti_(85)Ni_(10)Al_(5) alloy.The liquid Ti_(85)Ni_(10)Al_(5) alloy was substantially undercooled up to 335 K(0.18T_(L)).As undercooling increased,the potential energy of the liquid alloy decreased and the alloy entered into a high metastable state.At this state,the atoms tended to bond with each other and the clusters were inclined to convert into high-coordinated clusters,as confirmed by the fraction of the high-coordinated clusters variation.The enlarged clusters and enhanced local structure stability contributed to the increase of the thermophysical parameters and crystal growth velocity,and eventually dendrite refinement.The density,the specific heat and the surface tension of liquid alloy exhibited a linear relation with temperature and the shear viscosity of liquid alloy showed exponential variation which showed good agreement with the calculation results by molecular dynamics simulation.The growth velocity first increased slowly and then dramatically once the undercooling exceeded the threshold.The achieved maximum crystal growth velocity was 12.4 m s^(−1) and it was up to 326 times of the value at 94 K undercooling.