Title :
New Prospects for High Performance SONAR, Chemical Sensor, and Communication Device Materials
Author :
Qi, Tingting ; Levchenko, Sergey V. ; Bennett, Joseph W. ; Grinberg, Ilya ; Rappe, Andrew M.
Author_Institution :
Dept. of Chem., Univ. of Pennsylvania, Philadelphia, PA, USA
Abstract :
Perovskite oxides are a special group of materials, which exhibit many interesting properties, such as ferroelectricity, ferromagnetism, superconductivity, and high dielectric constant. Their unique physical properties lead to a variety of technological applications. Using quantum-mechanical simulations, we have computationally investigated several perovskite materials for use in Naval SONAR, chemical sensor and communications devices. We elucidate the influence of the constituent elements on technologically relevant properties, furthering the goal of achieving higher performance through modification of the material chemical composition.
Keywords :
barium compounds; bismuth compounds; calcium compounds; chemical analysis; chemical sensors; ferroelectric materials; lead compounds; lithium compounds; quantum theory; sonar; Ba1-xCaxZrO3; Bi(Zn0.5Ti0.5)O3PbTiO3; LiNbO3; chemical sensor; communication device material; ferroelectricity; ferromagnetism; high dielectric constant; material chemical composition; naval SONAR; perovskite oxides; quantum-mechanical simulation; superconductivity; Dielectric constant; Passivation; Performance evaluation; Phonons; Solids; Zinc;
Conference_Titel :
DoD High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC), 2009
Conference_Location :
San Diego, CA
Print_ISBN :
978-1-4244-5768-7
DOI :
10.1109/HPCMP-UGC.2009.34