TY - JOUR
T1 - Reinterpretation of the bond-valence model with bond-order formalism
T2 - An improved bond-valence-based interatomic potential for PbTiO3
AU - Liu, Shi
AU - Grinberg, Ilya
AU - Takenaka, Hiroyuki
AU - Rappe, Andrew M.
PY - 2013/9/6
Y1 - 2013/9/6
N2 - We present a modified bond-valence model of PbTiO3 based on the principles of bond-valence and bond-valence vector conservation. The relationship between the bond-valence model and the bond-order potential is derived analytically in the framework of a tight-binding model. An energy term, bond-valence vector energy, is introduced into the atomistic model and the potential parameters are reoptimized. This model potential can be applied both to canonical-ensemble (NVT) and isobaric-isothermal ensemble (NPT) molecular dynamics (MD) simulations. This model reproduces the experimental phase transition in NVT MD simulations and also exhibits the experimental sequence of temperature-driven and pressure-driven phase transitions in NPT simulations. We expect that this improved bond-valence model can be applied to a broad range of inorganic materials.
AB - We present a modified bond-valence model of PbTiO3 based on the principles of bond-valence and bond-valence vector conservation. The relationship between the bond-valence model and the bond-order potential is derived analytically in the framework of a tight-binding model. An energy term, bond-valence vector energy, is introduced into the atomistic model and the potential parameters are reoptimized. This model potential can be applied both to canonical-ensemble (NVT) and isobaric-isothermal ensemble (NPT) molecular dynamics (MD) simulations. This model reproduces the experimental phase transition in NVT MD simulations and also exhibits the experimental sequence of temperature-driven and pressure-driven phase transitions in NPT simulations. We expect that this improved bond-valence model can be applied to a broad range of inorganic materials.
UR - http://www.scopus.com/inward/record.url?scp=84884842669&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.88.104102
DO - 10.1103/PhysRevB.88.104102
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AN - SCOPUS:84884842669
SN - 1098-0121
VL - 88
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 10
M1 - 104102
ER -