Supplemental Data: Crystallization Instead of Amorphization in Collision Cascades in Gallium Oxide
收藏资源简介:
(1) beta_cascade: initial beta-Ga2O3 cells go through certain amount of 1.5 keV collision cascade loop (after xxx PKAs) at 300 K (in LAMMPS dump format).(2) gamma_cascade: initial gamma-Ga2O3 cells go through certain amount of 1.5 keV collision cascade loop (after xxx PKAs) at 300 K (in LAMMPS dump format).(3) beta_cascade_and_annealing: initial beta-Ga2O3 cells go through certain amount of collision cascade loop (after xxx PKAs) and then 4000 ps thermal annealing at 1500 K and 0 bar (in LAMMPS dump format).(4) beta_to_gamma_phase_transition_80atom_cell: frames of the beta-to-gamma phase transition pathways (in extxyz format). <br>
(1) beta_cascade:初始β相氧化镓(β-Ga₂O₃)晶胞在300 K条件下,经若干次1.5 keV碰撞级联循环(经xxx个初级击出原子(PKA)作用后),数据采用LAMMPS dump格式存储。 (2) gamma_cascade:初始γ相氧化镓(γ-Ga₂O₃)晶胞在300 K条件下,经若干次1.5 keV碰撞级联循环(经xxx个PKA作用后),数据采用LAMMPS dump格式存储。 (3) beta_cascade_and_annealing:初始β相氧化镓晶胞先经若干次碰撞级联循环(经xxx个PKA作用后),随后在1500 K、0 bar条件下进行4000 ps的热退火处理,数据采用LAMMPS dump格式存储。 (4) beta_to_gamma_phase_transition_80atom_cell:包含β相向γ相转变路径的轨迹帧,数据格式为extxyz格式。



