Modeling of disordered materials: radial distribution function vs. vibrational spectra as a protocol for validation - Condensed Matter > Disordered Systems and Neural NetworksReport as inadecuate




Modeling of disordered materials: radial distribution function vs. vibrational spectra as a protocol for validation - Condensed Matter > Disordered Systems and Neural Networks - Download this document for free, or read online. Document in PDF available to download.

Abstract: As molecular dynamics is increasingly used to characterize non-crystallinematerials, it is crucial to verify that the numerical model is accurate enough,consistent with experimental data and can be used to extract variouscharacteristics of disordered systems. In most cases the only derived propertyused to test the -realism- of the models has been the radial distributionfunction. We report extensive ab-initio simulation of hydrogenated amorphoussilicon that demonstrates that although agreement with the RDF is a necessaryrequirement, this protocol is insufficient for the validation of a model. Weprove that the derivation of vibrational spectra is a more efficient and validprotocol to ensure the reproducibility of macroscopic experimental features.



Author: F. Gaspari 1, I.M. Kupchak 1 and 2, A.I. Shkrebtii 1, J. M. Perz 1 1 University of Ontario Institute of Technology, Oshawa, Canad

Source: https://arxiv.org/







Related documents