Two-temperature molecular dynamics simulations of crystal growth in a tungsten supercooled melt

Journal of Physics: Condensed Matter. 2022. Vol. 35. No. 1. Article 015401.

Joás Grossi, Pisarev V.

In this work we use the two-temperature model coupled to molecular dynamics with sinks at the boundaries of the electronic subsystem to study crystal-growth rate in a quasi one-dimensional W crystal into a supercooled melt. The possibility of varying the extension of the electronic grid along with the sinks allows a more realistic description of the electronic thermal transport away from the system, providing a considerable heat dissipation from the crystallization front. Based on this approach, our results regarding crystal-growth rates are not affected even if the size of the system is changed. Moreover, comparisons are established with respect to molecular dynamics and standard two-temperature model simulations. For these comparisons between models, something remarkable is found, and it is that the temperature and the value of the maximum growth rate are the same. In contrast, the inclusion of sinks has a great impact with respect to the standard approaches specially reflected at low temperatures, where a frustration of the liquid-crystal interface dynamics is seen until a state of zero crystal growth is reached, which is not possible to characterize quantitatively since a kind of stochastic behavior is present.

Keywords: tungsten, metallic glasses, crystal growth, TTM-MD, liquid-crystal interface

Publication based on the results of: New technologies of supercomputer modeling in material science (2023)