Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/86108
Type: Artigo de periódico
Title: Pressure-induced Transformations In Amorphous Silicon: A Computational Study
Author: Garcez K.M.S.
Antonelli A.
Abstract: We study the transformations between amorphous phases of Si through molecular simulations using the environment dependent interatomic potential (EDIP) for Si. Our results show that upon pressure, the material undergoes a transformation from the low density amorphous (LDA) Si to the high density amorphous (HDA) Si. This transformation can be reversed by decompressing the material. This process, however, exhibits clear hysteresis, suggesting that the transformation LDA ↔ HDA is first-order like. The HDA phase is predominantly five-fold coordinated, whereas the LDA phase is the normal tetrahedrally bonded amorphous Si. The HDA phase at 400K and 20GPa was submitted to an isobaric annealing up to 800K, resulting in a denser amorphous phase, which is structurally distinct from the HDA phase. Our results also show that the atomic volume and structure of this new amorphous phase are identical to those of the glass obtained by an isobaric quenching of the liquid in equilibrium at 2000K and 20 GPa down to 400K. The similarities between our results and those for amorphous ices suggest that this new phase is the very high density amorphous Si. © 2014 AIP Publishing LLC.
Editor: American Institute of Physics Inc.
Rights: aberto
Identifier DOI: 10.1063/1.4865274
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-84903756962&partnerID=40&md5=8326a24f87bb08b3dffe545b86d1dff1
Date Issue: 2014
Appears in Collections:Unicamp - Artigos e Outros Documentos

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