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

Article

关键词: DENSITY-FUNCTIONAL THEORY;    SHORT-RANGE FORCES;    DEFECT PRODUCTION;    DISPLACEMENT;    ATOMS;    IONS;   

DOI  :  10.1103/PhysRevB.99.174302

来源: SCIE

【 摘 要 】

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.

【 授权许可】

Free