Fig. 9: Simulations of non-thermal melting for two electronic temperatures at fixed fluence. | npj Computational Materials

Fig. 9: Simulations of non-thermal melting for two electronic temperatures at fixed fluence.

From: Scalable machine learning approach to light induced order disorder phase transitions with ab initio accuracy

Fig. 9

Time evolution of (a) the DW factor in the (200) direction, b the RMSD and (c) the lattice temperature obtained with two GAP potentials at 0.2 photoinduced electrons/holes per Si atom with electronic temperatures of 0.01 Ry (blue line) and 0.025 Ry (orange line). MD results refer to NV(KI + Fel) simulations with 1728 atoms and Tl(0) = 300 K. Experimental results by Tom et al.31 are also reported (red dots) for a 610 nm laser. Experimental RMSD points are obtained from the DW factor by applying the inverse of equation (2). Dashed lines show the Lindemann criterion for silicon (0.35 Å) and the theoretical melting temperature of the GAP GS potential (1520–1530 K).

Back to article page