Premium
Pressure Control in Tight‐Binding Molecular Dynamics: Application to a‐Si Formation
Author(s) -
Klein P.,
Urbassek H. M.
Publication year - 1998
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(199805)207:1<33::aid-pssb33>3.0.co;2-g
Subject(s) - molecular dynamics , quenching (fluorescence) , enthalpy , tight binding , range (aeronautics) , pressure control , dynamics (music) , control (management) , chemical physics , energy (signal processing) , materials science , chemistry , computer science , computational chemistry , thermodynamics , physics , engineering , mechanical engineering , electronic structure , quantum mechanics , artificial intelligence , acoustics , composite material , fluorescence
We introduce a mechanism for pressure control into an otherwise conventional tight‐binding molecular‐dynamics algorithm. A generalized enthalpy is derived, which is conserved in our dynamics, and which can hence be used to assess the accuracy of the implementation. We use this algorithm to study the influence of the pressure during a‐Si preparation by quenching from the melt. A deeper potential energy minimum is reached when a‐Si is prepared at zero pressure. Furthermore, modifications in the short‐ and intermediate‐range order show up. This demonstrates that pressure control in the preparation of a‐Si is advisable.