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Interface between quantum-mechanical-based approaches, experiments, and CALPHAD methodology
Lawrence Livermore National Laboratory, Livermore, CA, USA.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics .
NIST, Gaithersburg, MD, USA.
SGF Scientific Consultancy, Aachen, Germany.
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2007 (English)In: Calphad, ISSN 0364-5916, Vol. 31, no 1Article in journal (Refereed) Published
Abstract [en]

The increased application of quantum-mechanical-based methodologies to the study of alloy stability has required a re-assessment of the field. The focus is mainly on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio methods with their approximations, constraints, and limitations, recommendations are made for a good usage of first-principles codes with a set of qualifiers. Examples are given to illustrate the power and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics of complex multi-component alloys, as used in engineering applications, requires a more versatile approach presently afforded within CALPHAD. Hence, in a second part, the links that presently exist between ab initio methodologies, experiments, and the CALPHAD approach are examined with illustrations. Finally, the issues of dynamical instability and of the role of lattice vibrations that still constitute the subject of ample discussions within the CALPHAD community are revisited in the light of our current knowledge with a set of recommendations. © 2006 Elsevier Ltd. All rights reserved.

Place, publisher, year, edition, pages
2007. Vol. 31, no 1
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Natural Sciences
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URN: urn:nbn:se:liu:diva-41739DOI: 10.1016/j.calphad.2006.02.009Local ID: 58946OAI: oai:DiVA.org:liu-41739DiVA: diva2:262594
Available from: 2009-10-10 Created: 2009-10-10 Last updated: 2011-01-11

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Abrikosov, Igor

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