An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental data or desired predetermined target properties. The effectiveness of this method is demonstrated by revisiting the structure of amorphous InSb. Beside being more efficient than conventional quenching from the melt, the present approach results in a mostly tetrahedral structure, which is in excellent agreement with available experimental data.
Los, J., Gabardi, S., Bernasconi, M., Kühne, T. (2016). Inverse simulated annealing: Improvements and application to amorphous InSb. COMPUTATIONAL MATERIALS SCIENCE, 117, 7-14 [10.1016/j.commatsci.2016.01.017].
Inverse simulated annealing: Improvements and application to amorphous InSb
GABARDI, SILVIASecondo
;BERNASCONI, MARCOPenultimo
;
2016
Abstract
An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental data or desired predetermined target properties. The effectiveness of this method is demonstrated by revisiting the structure of amorphous InSb. Beside being more efficient than conventional quenching from the melt, the present approach results in a mostly tetrahedral structure, which is in excellent agreement with available experimental data.
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