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5 papers · 2 filters
Prediction of polar ordered oxynitride perovskites
Razvan Caracas, R. E. Cohen
Using a materials by design approach, the authors find a class of ordered oxynitride piezoelectrics with perovskite structure. They predict that ordered YSiO2N and YGeO2N are chara…
Implications of Shock Wave Experiments with Precompressed Materials for Giant Planet Interiors
Burkhard Militzer, William B. Hubbard
This work uses density functional molecular dynamics simulations of fluid helium at high pressure to examine how shock wave experiments with precompressed samples can help characte…
First Principles Theories of Piezoelectric Materials
R. E. Cohen
Piezoelectrics have long been studied using parameterized models fit to experimental data, starting with the work of Devonshire in 1954. Much has been learned using such approaches…
Properties of Dense Fluid Hydrogen and Helium in Giant Gas Planets
Jan Vorberger, Isaac Tamblyn, Stanimir A. Bonev +1
Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molec…
Brillouin scattering and molecular dynamics study of the elastic properties of Pb(Mg1/3Nb2/3)O3
Muhtar Ahart, Aravind Asthagiri, Zuo-Guang Ye +4
We report the complete set of elastic constants and the bulk modulus for single crystal Pb(Mg1/3Nb2/3)O3 (PMN) at room temperature obtained from Brillouin spectroscopy and molecula…