Atomistic insights into sluggish crystal growth in CoNi-containing multi-principal element alloys

Abstract

Understanding the sluggish kinetics is of great significance for improving the properties of multi-principal element alloys (MPEAs). In this paper, the crystal growth in undercooled CoNi, CoNiFe and CoNiPd alloys was studied by molecular dynamics (MD) to show atomistic insights into sluggish crystal growth kinetics. The added Fe and Pd lead to a decrease in the crystal growth velocity and more significant sluggish crystal growth kinetics was observed in CoNiPd. After minimizing the instantaneous potential energy of atoms adjacent to the Solid/Liquid (S/L) interface, it was found that the decreased crystal growth velocity as the number of principal elements could be accounted by the accompanying change of inherent structure. The exploration of bulk undercooled liquid showed that the diffusion kinetic in liquid does not play a critical role on the sluggish crystal growth kinetics. Besides, the investigation of atomic structure in front of the smooth S/L interface revealed that the sluggish crystal growth kinetics induced by properties of element was associated with the atomic spontaneous ordering degree.