TY - JOUR
T1 - Development of a bond-valence molecular-dynamics model for complex oxides
AU - Shin, Young Han
AU - Cooper, Valentino R.
AU - Grinberg, Ilya
AU - Rappe, Andrew M.
PY - 2005/2
Y1 - 2005/2
N2 - A simple ten-parameter interatomic potential model is described that is capable of accurately reproducing the static and dynamical properties of complex oxides. The accuracy of this model stems from the crystal-chemical bond-valence theory of ionic and covalent bonding. The development of a specific variant of this model for ferroelectric PbTiO 3 (PT) is discussed in detail, and comparison of the model is made with density functional theory computations and with experimental data. Bond-valence molecular dynamics (BVMD) simulations for PT show a ferroelectric transition at 575 K. The BVMD model correctly reproduces the mixed order-disorder and displacive phase transition character, the magnitudes of cation displacements in the ferroelectric and paraelectric phases, and the energy of 180° domain walls. The success of this simple and physically motivated model makes the simulation of extended defects tractable in PT and other complex oxides.
AB - A simple ten-parameter interatomic potential model is described that is capable of accurately reproducing the static and dynamical properties of complex oxides. The accuracy of this model stems from the crystal-chemical bond-valence theory of ionic and covalent bonding. The development of a specific variant of this model for ferroelectric PbTiO 3 (PT) is discussed in detail, and comparison of the model is made with density functional theory computations and with experimental data. Bond-valence molecular dynamics (BVMD) simulations for PT show a ferroelectric transition at 575 K. The BVMD model correctly reproduces the mixed order-disorder and displacive phase transition character, the magnitudes of cation displacements in the ferroelectric and paraelectric phases, and the energy of 180° domain walls. The success of this simple and physically motivated model makes the simulation of extended defects tractable in PT and other complex oxides.
UR - http://www.scopus.com/inward/record.url?scp=15744396531&partnerID=8YFLogxK
U2 - 10.1103/physrevb.71.054104
DO - 10.1103/physrevb.71.054104
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AN - SCOPUS:15744396531
SN - 1098-0121
VL - 71
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 5
M1 - 054104
ER -