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Molecular dynamics simulations of pressure-induced structural and mechanical property changes in amorphous Al2O3

Authors :
Giang Thi Tuyet Nguyen
Vinh V. Le
Thao Thi Nguyen
Trang T. Nguyen
Source :
Journal of Non-Crystalline Solids. 449:100-106
Publication Year :
2016
Publisher :
Elsevier BV, 2016.

Abstract

Molecular dynamics (MD) simulations of amorphous alumina have been carried out to investigate the pressure-induced structural transformation and mechanical properties. We found that not only the fraction of units AlOx (x = 4, 5, 6) but also the density of each AlOx type change upon compression. The density of sample can be expressed through the fraction and partial density of units AlOx. With increasing pressure, O atoms are more ordered than Al atoms and form fcc and hcp clusters. The same units AlOx link together to form atomic clusters (AC) of type AC4, AC5 and AC6 (AC4, AC5 and AC6 consist of units AlO4, AlO5 and AlO6, respectively). The Young's modulus can also be expressed through the fraction and partial Young's modulus of units AlOx.

Details

ISSN :
00223093
Volume :
449
Database :
OpenAIRE
Journal :
Journal of Non-Crystalline Solids
Accession number :
edsair.doi...........6ee0d0411cc27c23a02c3c9ac6910abd
Full Text :
https://doi.org/10.1016/j.jnoncrysol.2016.07.018