RT info:eu-repo/semantics/article
T1 Generation of amorphous Si structurally compatible with experimental samples through the quenching process: A systematic molecular dynamics simulation study
A1 Santos Tejido, Iván
A1 Aboy Cebrián, María
A1 Marqués Cuesta, Luis Alberto
A1 López Martín, Pedro
A1 Pelaz Montes, María Lourdes
K1 Silicio amorfo
K1 Simulaciones de dinámica molecular
K1 Amorphous silicon
K1 Molecular dynamics simulations
AB The construction of realistic atomistic models for amorphous solids is complicated by the fact that they do not have a unique structure. Among the different computational procedures available for this purpose, the melting and rapid quenching process using molecular dynamics simulations is commonly employed as it is simple and physically based. Nevertheless, the cooling rate used during quenching strongly affects the reliability of generated samples, as fast cooling rates result in unrealistic atomistic models. In this study, we have determined the conditions to be fulfilled when simulating the quenching process with molecular dynamics for obtaining amorphous Si (a-Si) atomistic models structurally compatible with experimental samples. We have analyzed the structure of samples generated with cooling rates ranging from 3.3 1010 to 8.5 1014 K/s. The obtained results were compared with experimental data available in the literature, and with samples generated by other state-of-the-art and more sophisticated computational procedures. For cooling rates below 1011 K/s, a-Si samples generated had structural parameters within the range of experimental samples, and comparable to those obtained from other refined modeling procedures. These computationally slow cooling rates are of the same order of magnitude than those experimentally achieved with pulsed energy melting techniques. Samples obtained with faster cooling rates can be further relaxed with annealing simulations, resulting in structural parameters within the range of experimental samples. Nevertheless, the required annealing times are on the order of microseconds, which makes this annealing step non practical from a computational point of view.
PB Elsevier
SN 0022-3093
YR 2018
FD 2018
LK http://uvadoc.uva.es/handle/10324/32400
UL http://uvadoc.uva.es/handle/10324/32400
LA eng
NO Journal of Non-Crystalline Solids, 2019, Volumes 503–504, Pages 20-27
NO Producción Científica
DS UVaDOC
RD 21-dic-2024