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Interface between q...
Interface between quantum-mechanical-based approaches, experiments, and CALPHAD methodology
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- Turchi, Patrice E. A. (author)
- Lawrence Livermore National Laboratory, Livermore, CA, USA
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- Abrikosov, Igor, 1965- (author)
- Linköpings universitet,Tekniska högskolan,Teoretisk Fysik
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- Burton, Benjamin (author)
- NIST, Gaithersburg, MD, USA
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- Fries, Suzana G. (author)
- SGF Scientific Consultancy, Aachen, Germany,Royal Institute of Technology, Stockholm
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- Grimvall, Göran (author)
- KTH,Materialvetenskap
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- Kaufman, Larry (author)
- 140 Clark Road, Brookline, MA, USA
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- Korzhavyi, Pavel (author)
- KTH,Materialvetenskap,Royal Institute of Technology, Stockholm,
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- Manga, V. Rao (author)
- Max-Planck Institut f¨ur Metallforschung, Stuttgart, Germany
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- Ohno, Munekazu (author)
- TU Clausthal, Clausthal-Zellerfeld, Germany
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- Pisch, Alexander (author)
- LTPCM-ENSEEG, St. Martin d¿H`eres, France
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- Scott, Andrew (author)
- University of Leeds, Leeds, UK
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- Zhang, Wenqing (author)
- Shanghai Institute of Ceramics, Shanghai, China
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(creator_code:org_t)
- Elsevier BV, 2007
- 2007
- English.
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In: Calphad. - : Elsevier BV. - 0364-5916 .- 1873-2984. ; 31:1, s. 4-27
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- Alloy Stability
- Dynamical Instability
- Inorganic Materials
- Multi Component Alloys
- NATURAL SCIENCES
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Turchi, Patrice ...
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Abrikosov, Igor, ...
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Burton, Benjamin
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Fries, Suzana G.
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Grimvall, Göran
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Kaufman, Larry
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show more...
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Korzhavyi, Pavel
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Manga, V. Rao
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Ohno, Munekazu
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Pisch, Alexander
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Scott, Andrew
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Zhang, Wenqing
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Physical Chemist ...
- Articles in the publication
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Calphad
- By the university
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Royal Institute of Technology
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Linköping University