Structural and dynamical heterogeneity in molten Si-rich oxides
| Title | Structural and dynamical heterogeneity in molten Si-rich oxides |
| Publication Type | Journal Article |
| Year of Publication | 2010 |
| Authors | Wu SQ, Wang CZ, Zhu ZZ, Ho KM |
| Journal Title | Applied Physics Letters |
| Volume | 96 |
| Pages | 043121 |
| Date Published | 01/25 |
| ISBN Number | 0003-6951 |
| Accession Number | ISI:000274179900081 |
| Keywords | ab initio calculations, aggregates (materials), augmented-wave method, basis-set, liquid structure, molecular dynamics method, molecular-dynamics, n, PHASE-SEPARATION, segregation, silicon compounds, silicon-oxide, total-energy calculations, vitreous sio2 |
| Abstract | Ab initio molecular dynamics simulations are performed to study the structural and dynamical properties of molten Si oxides. Segregation of SiOy (y < 2) and pure Si network are clearly observed in the Si-rich oxide liquids. The size of Si-aggregate regions increases with increasing Si composition. The dynamical properties of the Si atoms with different local environments are different due to the "oxygen slowing-down" effect. This structural and dynamical heterogeneity is consistent with previous experimental studies, and provides useful insight into the role of the Si oxide shell in the oxide-assisted growth of Si nanowires. |
| URL | <Go to ISI>://000274179900081 |
| DOI | Doi 10.1063/1.3298555 |
