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Structural phase transformations in InP under pressure: A molecular‐dynamics study
Author(s) -
Rino José Pedro,
Branício Paulo S.
Publication year - 2007
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/pssb.200672550
Subject(s) - molecular dynamics , phase transition , chemistry , phase (matter) , hysteresis , thermodynamics , first order , interatomic potential , transformation (genetics) , equation of state , crystallography , materials science , condensed matter physics , computational chemistry , physics , biochemistry , mathematics , organic chemistry , gene
The pressure induced structural phase transformations of InP up to 100 GPa are investigated using molecular‐dynamics simulations. The calculated InP equation of state for the zincblende (ZB) phase at room temperature is in excellent agreement with experiments as well as several thermodynamic properties validating the interatomic potential employed in the simulations. Results show a sequence of dynamic structural transformations from ZB → rocksalt (RS) at 10 GPa, from RS → rhombohedral (RH) at 14 GPa, and from RH → CsCl at 70 GPa. The RS → RH transformation is a weakly first order transition while the other two transformations are typical first order transitions which present large volume drop and hysteresis in the reverse transformation. The RH intermediate phase between RS and CsCl was never considered for InP even though it was predicted for other materials. The ZB → RS transition uses a Pmm2 pathway while the RS → RH → CsCl is consistent with the Buerger mechanism which uses the R $ \bar 3 $ m pathway. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)