Concepedia

First-principles calculations and thermodynamic modeling of the Ni–Mo system

S.H. Zhou, Yi Wang, Chao Jiang, Jun Zhu, Long‐Qing Chen, Zi‐Kui Liu

Materials Science and Engineering A · 2005 · 85 citations · 24 references

Concepts

Natural SciencesMaterials EngineeringMaterials SciencePhysical ChemistryTheoretical ChemistryThermodynamicsAb Initio MethodsChemical ThermodynamicsDensity Functional TheoryEquations Of StateMetallurgical ThermodynamicsFirst-principles ModelingFirst-principles ThermodynamicsThermodynamic ModelingThermodynamic Property Modeling

References

24

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

Natural Sciences, Physics, Computational Chemistry +13

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 22K citations

Natural Sciences, Chemistry, Physics +16

Algebraic Representation of Thermodynamic Properties and the Classification of Solutions

O. Redlich, A. T. Kister · Industrial & Engineering Chemistry · 1948 · 5.8K citations

Natural Sciences, Chemistry, Physics +11

Thermo-Calc & DICTRA, computational tools for materials science

J. Y. Andersson, Thomas Helander, Lars Höglund et al. · Calphad · 2002 · 4.2K citations

Natural Sciences, Materials Engineering, Materials Science +13

Special quasirandom structures

Alex Zunger, Su‐Huai Wei, L. G. Ferreira et al. · Physical Review Letters · 1990 · 3.8K citations

Natural Sciences, Materials Science, Physics +13