Thermodynamic modelling of crystalline unary phases

Keywords

Anharmonicity, Metastability, Unary operation, Thermodynamics, Statistical physics

References

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Cited by

• Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase.安紀子 塩路, 佳子 稲葉, 寿美子 小菅 — 2014
• Computational Thermodynamics: Recent developments and future potential and prospectsTilmann Hickel, Ursula R. Kattner, Suzana G. Fries — 2014
• Reliability evaluation of thermophysical properties from first-principles calculationsMauro Palumbo, Suzana G. Fries, Andrea Dal Corso — 2014
• OpenCalphad - a free thermodynamic softwareBo Sundman, Ursula R. Kattner, Mauro Palumbo — 2015
• On the third‐generation Calphad databases: An updated description of MnSedigheh Bigdeli, Huahai Mao, Malin Selleby — 2015
• The development of phase-based property data using the CALPHAD method and infrastructure needsCarelyn E. Campbell, Ursula R. Kattner, Zi‐Kui Liu — 2014
• Application of data science tools to quantify and distinguish between structures and models in molecular dynamics datasetsSurya R. Kalidindi, Joshua A. Gomberg, Zachary Trautt — 2015
• New description of metastable hcp phase for unaries Fe and Mn: Coupling between first‐principles calculations and CALPHAD modelingSedigheh Bigdeli, Hossein Ehtehsami, Qing Chen — 2016
• Site occupancies in sigma-phase Fe–Cr–X (X = Co, Ni) alloys: Calculations versus experimentJ. Cieślak, J. Toboła, S.M. Dubiel — 2016
• Phonon anharmonicity and components of the entropy in palladium and platinumYang Shen, Chen Li, Xiaoli Tang — 2016
• Modeling of Gibbs energies of pure elements down to 0 K using segmented regressionIrina Roslyakova, Bo Sundman, Holger Dette — 2016
• Evaluation of the tantalum-titanium phase diagram from ab-initio calculationsS. Barzilai, Cormac Toher, Stefano Curtarolo — 2016
• Profitability = f(G) : Computational Thermodynamics, Materials Design and Process OptimizationDavid Dilner — 2016
• Addressing the lattice stability puzzle in the computational determination of intermetallic phase diagramsS. Barzilai, Cormac Toher, Stefano Curtarolo — 2016
• Thermodynamic evaluation of pure Co for the third generation of thermodynamic databasesZhou Li, Sedigheh Bigdeli, Huahai Mao — 2017
• Atomistic Modeling‐Based Design of Novel MaterialsDavid Holec, Liangcai Zhou, H. Riedl — 2017
• Description of the Thermal Vacancies in the CALPHAD MethodTaichi Abe, Kiyoshi Hashimoto, Masato Shimono — 2017
• Integrated computational materials design for high-performance alloysWei Xiong, Gregory B. Olson — 2015
• High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICMERichard Otis, Zi‐Kui Liu — 2017
• Cybermaterials: materials by design and accelerated insertion of materialsWei Xiong, Gregory B. Olson — 2016

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