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OpenSesame tutorial
Daniel A. Rehn, Carl W. Greeff, Daniel G. Sheppard +2
OpenSesame is a program for generating tabular equations of state (EOS), with capabilities for multiphase EOS construction. In this tutorial, we provide an overview of how to run O…
Multiphase tin equation of state using density functional theory
Daniel A. Rehn, Carl W. Greeff, Leonid Burakovsky +2
We perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calc…
Equation of State Model for the Transition in Ce
C. W. Greeff, S. D. Crockett, K. G. Honnell
The element Ce exhibits an isostructural phase transition with a 15\% volume change at room temperature. The phase boundary ends in a critical point at 1.5 GPa and 480 K. We…
Lattice Dynamics and the High Pressure Equation of State of Au
C. W. Greeff, M. J. Graf
Elastic constants and zone-boundary phonon frequencies of gold are calculated by total energy electronic structure methods to twofold compression. A generalized force constant mode…