Polyamorphism in tetrahedral substances: Similarities between silicon and ice

Author(s)

Garcez, K. M. S. ^[1] ; Antonelli, A. ^[2]

Affiliation

^[1] Univ Fed Maranhao, Coordenacao Ciencias Nat, BR-65700000 Bacabal, Maranhao - Brazil

^[2] Univ Estadual Campinas, UNICAMP, Inst Fis Gleb Wataghin, BR-13083859 Sao Paulo - Brazil

• Document type: Journal article
• Source: Journal of Chemical Physics; v. 143, n. 3 JUL 21 2015.
• Web of Science Citations: 1

Abstract

Tetrahedral substances, such as silicon, water, germanium, and silica, share various unusual phase behaviors. Among them, the so-called polyamorphism, i.e., the existence of more than one amorphous form, has been intensively investigated in the last three decades. In this work, we study the metastable relations between amorphous states of silicon in a wide range of pressures, using Monte Carlo simulations. Our results indicate that the two amorphous forms of silicon at high pressures, the high density amorphous (HDA) and the very high density amorphous (VHDA), can be decompressed from high pressure (similar to 20 GPa) down to the tensile regime, where both convert into the same low density amorphous. Such behavior is also observed in ice. While at high pressure (similar to 20 GPa), HDA is less stable than VHDA, at the pressure of 10 GPa both forms exhibit similar stability. On the other hand, at much lower pressure (similar to 5 GPa), HDA and VHDA are no longer the most stable forms, and, upon isobaric annealing, an even less dense form of amorphous silicon emerges, the expanded high density amorphous, again in close similarity to what occurs in ice. (C) 2015 AIP Publishing LLC. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC