Role of electrons in collision cascades in solids. II. Molecular dynamics

A Tamm and M Caro and A Caro and AA Correa, PHYSICAL REVIEW B, 99, 174302 (2019).

DOI: 10.1103/PhysRevB.99.174302

We present a model for the role of electrons in collision cascades in solids in which the coupling between ions and electrons is calculated using first-principles models and introduced into the classical ion equations of motion using our modified Langevin dynamics A. Tamm et al., Phys. Rev. Lett. 120, 185501 (2018). This model gives a full picture of the entire collision process, from the ballistic to the thermal phases of a cascade, giving a detailed representation of the energy exchange between ions and electrons until their final thermalization, removing in this way some ad hoc assumptions used in the state-of-the-art two-temperature model. This work is separated into two papers: Part I M. Caro et al., Phys. Rev. B 99, 174301 (2019) reports on the ab initio methodology used to translate stopping power into the parametrized dissipation function. Part II applies the nonadiabatic ion dynamics using the dissipation functions developed in Part I to specific collision cascade events.

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