An energy-conserving two-temperature model of radiation damage in single-component and binary Lennard-Jones crystals

CL Phillips and PS Crozier, JOURNAL OF CHEMICAL PHYSICS, 131, 074701 (2009).

DOI: 10.1063/1.3204030

Two-temperature models are used to represent the interaction between atoms and free electrons during thermal transients such as radiation damage, laser heating, and cascade simulations. In this paper, we introduce an energy-conserving version of an inhomogeneous finite reservoir two-temperature model using a Langevin thermostat to communicate energy between the electronic and atomic subsystems. This energy-conserving modification allows the inhomogeneous two-temperature model to be used for longer and larger simulations and simulations of small energy phenomena, without introducing nonphysical energy fluctuations that may affect simulation results. We test this model on the annealing of Frenkel defects. We find that Frenkel defect annealing is largely indifferent to the electronic subsystem, unless the electronic subsystem is very tightly coupled to the atomic subsystem. We also consider radiation damage due to local deposition of heat in two idealized systems. We first consider radiation damage in a large face- centered-cubic Lennard-Jones (LJ) single-component crystal that readily recrystallizes. Second, we consider radiation damage in a large binary glass-forming LJ crystal that retains permanent damage. We find that the electronic subsystem parameters can influence the way heat is transported through the system and have a significant impact on the number of defects after the heat deposition event. We also find that the two idealized systems have different responses to the electronic subsystem. The single-component LJ system anneals most rapidly with an intermediate electron-ion coupling and a high electronic thermal conductivity. If sufficiently damaged, the binary glass-forming LJ system retains the least permanent damage with both a high electron-ion coupling and a high electronic thermal conductivity. In general, we find that the presence of an electronic gas can affect short and long term material annealing.

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