Ab initio up to the melting point: Anharmonicity and vacancies in aluminum

Keywords

Anharmonicity, Ab initio, Atom (system on chip), Materials science, Thermodynamic integration

References

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• Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trendsBlazej Grabowski, Tilmann Hickel, Jörg Neugebauer — 2007
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Cited by

• Density functional theory in materials scienceYasuhiro Kuramashi, Hudson Murrell, Aya Mizuta — 2013
• Thermal properties of materials from first principlesOlle Hellman — 2012
• Design of Transition-Metal Nitride Thin Films for ThermoelectricsSit Kerdsongpanya — 2015
• First-principles Investigations of Solid Solution Strengthening in Al AlloysDuancheng Ma, Dierk Raabe, G. Gottstein — 2012
• First principles phonon calculations in materials scienceAtsushi Togo, Isao Tanaka — 2015
• Phase transition and thermodynamic properties of ThO2: Quasi-harmonic approximation calculations and anharmonic effectsQiang Li, 杨俊升, 黄多辉 — 2013
• Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational oneDuancheng Ma, Blazej Grabowski, Fritz Körmann — 2015
• Influence of magnetic excitations on the phase stability of metals and steelsFritz Körmann, Tilmann Hickel, Jörg Neugebauer — 2012
• Density-Functional Perturbation Theory for Quasi-Harmonic CalculationsStefano Baroni, Paolo Giannozzi, Eyvaz I. Isaev — 2011
• Incorporation of surface correction and anharmonic correction to vacancy formation energy for nickel and copper: bridging the gap between Density Functional Theory and experimentPrithwish K. Nandi, M. C. Valsakumar — 2011
• Perspectives on point defect thermodynamicsJutta Rogal, Sergiy V. Divinski, Mike W. Finnis — 2014
• Equilibrium aspects of Cr-alloyed cemented carbidesBartek Kaplan — 2015
• Thermodynamic modelling of crystalline unary phasesMauro Palumbo, Benjamin P. Burton, André Luiz Vasconcellos da Costa e Silva — 2014
• Thermodynamic cooperativity in glass-forming liquids: Indications and consequencesLianwen Wang — 2014
• First-principles calculations for point defects in solidsChristoph Freysoldt, Blazej Grabowski, Tilmann Hickel — 2014
• Reliability evaluation of thermophysical properties from first-principles calculationsMauro Palumbo, Suzana G. Fries, Andrea Dal Corso — 2014
• Phase stability and thermodynamic modeling of the Re–Ti system supplemented by first-principles calculationsChelsey L. Zacherl, Shun‐Li Shang, Arkapol Saengdeejing — 2012
• Lattice dynamics and phase diagram of aluminum at high temperaturesYu. B. Kudasov, О. М. Сурдин, A. S. Korshunov — 2013
• Thermodynamic properties of CexTh1−xO2 solid solution from first-principles calculationsHai Xiao, Yanwen Zhang, William J. Weber — 2013
• Ab‐initio‐Thermochemie fester StoffeRalf P. Stoffel, C. Wessel, Marck‐Willem Lumey — 2010

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