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Constant‐Pressure Molecular Dynamics of Amorphous Si
Author(s) -
Urbassek H.M.,
Klein P.
Publication year - 2000
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(200001)217:1<461::aid-pssb461>3.0.co;2-z
Subject(s) - metastability , amorphous solid , quenching (fluorescence) , molecular dynamics , materials science , silicon , thermodynamics , dynamics (music) , constant (computer programming) , chemical physics , chemistry , crystallography , computational chemistry , physics , metallurgy , computer science , optics , organic chemistry , acoustics , fluorescence , programming language
Metastable materials like amorphous silicon (a‐Si) are created under non‐equilibrium conditions, such as quenching from the melt. Therefore, in contrast to the equilibrium phases, careful control of the external thermodynamic variables (temperature and pressure) is important, as they influence the quality of the material produced. We present a scheme for incorporating temperature and pressure control in tight‐binding molecular dynamics. It is applied to a‐Si formation from the melt under zero external pressure. The influence of the control mechanisms is studied. The characteristics of the prepared a‐Si specimen are discussed.