metal sample / much smaller systems / free-energy calculations / free energy calculations / quasiharmonic free-energy calculations / energy cutoff / anharmonic free energy values / anharmonic energy term / harmonic reference systems / free energy / free energy difference / free-energy / enough systems / constant total energy / anharmonic free energy calculations / chemical reaction / constant energy / quasiharmonic vibrational free energy / initio free energy calculations / energy difference / Energy differences / energy functions / dependent total energy function / energy / free energy using thermodynamic integration / large systems / ab initio systems / energy function / quasiharmonic free energy / free-energy difference / free energy results / reference systems / free energy corrections / metal carbide / pefect-lattice site / larger simulated systems / free energy differences / transition metal / vibrational energy / space / /
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Thomas Young Centre / London Centre for Nanotechnology / Department of Earth Sciences / Department of Physics and Astronomy / University College London / London / U.S. Securities and Exchange Commission / Federal Communications Commission / American Physical Society / /
PHYSICAL REVIEW B 85, Constraints on the phase diagram of molybdenum from first-principles free-energy calculations C. Cazorla,1,2,3 D. Alf`e,2,3,4,5 and M. J. Gillan3,4,5 1