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Molecular dynamics simulations of pressure-induced structural and mechanical property changes in amorphous Al2O3
- 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.
- Subjects :
- Mechanical property
Materials science
Thermodynamics
Modulus
02 engineering and technology
021001 nanoscience & nanotechnology
Condensed Matter Physics
Compression (physics)
01 natural sciences
Structural transformation
Electronic, Optical and Magnetic Materials
Amorphous solid
Crystallography
Molecular dynamics
0103 physical sciences
Materials Chemistry
Ceramics and Composites
010306 general physics
0210 nano-technology
Subjects
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