Change search
ReferencesLink to record
Permanent link

Direct link
Interface between quantum-mechanical-based approaches, experiments, and CALPHAD methodology
Show others and affiliations
2007 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 31, no 1, 4-27 p.Article 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.

Place, publisher, year, edition, pages
2007. Vol. 31, no 1, 4-27 p.
Keyword [en]
Alloy Stability, Dynamical Instability, Inorganic Materials, Multi Component Alloys
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-39423DOI: 10.1016/j.calphad.2006.02.009ISI: 000244242100002ScopusID: 2-s2.0-33846322558OAI: diva2:440470

QC 20110913

Available from: 2011-09-13 Created: 2011-09-09 Last updated: 2015-09-14Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Grimvall, GöranKorzhavyi, Pavel
By organisation
Materials Science and Engineering
In the same journal
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 21 hits
ReferencesLink to record
Permanent link

Direct link