TY - GEN
T1 - Modeling of materials for naval SONAR, pollution control, and nonvolatile memory application
AU - Grinberg, Ilya
AU - Kolpak, Alexie M.
AU - Shin, Young Han
AU - Rappe, Andrew M.
PY - 2007
Y1 - 2007
N2 - Ferroelectric perovskite oxides exhibit unique physical properties and are used in variety of technological applications. Using quantum-mechanical simulations, we have computationally investigated recently synthesized materials for use in naval SONAR and have developed composition-property correlations in ferroelectric perovskites. We also use density functional theory (DFT) calculations to show that the use of ferroelectric oxide as support for metal catalysts can greatly affect the reactive properties of the metal surface and its interactions with the gas phase molecules. This can enable dynamic, real time control of catalytic performance. Additionally, accurate atomistic calculations are used to study dynamics of polarization switching in ferroelectric materials.
AB - Ferroelectric perovskite oxides exhibit unique physical properties and are used in variety of technological applications. Using quantum-mechanical simulations, we have computationally investigated recently synthesized materials for use in naval SONAR and have developed composition-property correlations in ferroelectric perovskites. We also use density functional theory (DFT) calculations to show that the use of ferroelectric oxide as support for metal catalysts can greatly affect the reactive properties of the metal surface and its interactions with the gas phase molecules. This can enable dynamic, real time control of catalytic performance. Additionally, accurate atomistic calculations are used to study dynamics of polarization switching in ferroelectric materials.
UR - https://www.scopus.com/pages/publications/50049121348
U2 - 10.1109/hpcmp-ugc.2007.49
DO - 10.1109/hpcmp-ugc.2007.49
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AN - SCOPUS:50049121348
SN - 0769530885
SN - 9780769530888
T3 - Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC
SP - 177
EP - 184
BT - Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program
T2 - Department of Defense - HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC
Y2 - 18 June 2007 through 21 June 2007
ER -