DOI: 10.1002/bbpc.19981020904. Reconciling ab initio and semiempirical approaches to lattice stabilities

Reconciling ab initio and semiempirical approaches to lattice stabilities

10.1002/bbpc.19981020904

Crossref journal-article

Wiley

Berichte der Bunsengesellschaft für physikalische Chemie (311)

Abstract

AbstractStarting around 1970, two methods have been developed that may give information about the lattice stability Hα/βHα–Hβ, i.e. the enthalpy difference between two phases, α and β, of a pure element or compound. The ab initio method is purely theoretical and relies on electron structure calculations. The CALPHAD method derives a Gibbs energy function GHTS from experimental thermodynamic data, including phase diagrams. A long‐standing problem has been that the two methods gave very different lattice stabilities for some transition metals, e.g., W. The reason for this discrepancy has recently been clarified, when the role of dynamical lattice instabilities was realised. This paper gives an account of how the discrepancy emerged and is now resolved. The interpretation and practical applicability of the Gibbs energy function in the CALPHAD approach to systems containing dynamical instabilities is clarified.

Bibliography

Grimvall, G. (1998). Reconciling ab initio and semiempirical approaches to lattice stabilities. Berichte Der Bunsengesellschaft FÃ¼r Physikalische Chemie, 102(9), 1083â1087. Portico.

Authors 1

Göran Grimvall (first)

References 27 Referenced 37

{'key': 'e_1_2_1_2_2', 'first-page': '763', 'author': 'Deegan R. A.', 'year': '1968', 'journal-title': 'J. Phys.'} / J. Phys. by Deegan R. A. (1968)
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10.1016/0364-5916(77)90009-8
{'key': 'e_1_2_1_7_2', 'volume-title': 'Computer Calculations of Phase Diagrams', 'author': 'Kaufman L.', 'year': '1970'} / Computer Calculations of Phase Diagrams by Kaufman L. (1970)
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10.1016/0364-5916(83)90027-5
{'key': 'e_1_2_1_10_2', 'first-page': '223', 'volume-title': 'Computer Modeling of Phase Diagrams', 'author': 'Watson R. E.', 'year': '1986'} / Computer Modeling of Phase Diagrams by Watson R. E. (1986)
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{'key': 'e_1_2_1_20_2', 'first-page': '148', 'volume-title': 'Phase stability in metals and alloys', 'author': 'Kaufman L.', 'year': '1967'} / Phase stability in metals and alloys by Kaufman L. (1967)
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P. J.CraievichandJ.SanchezAbstract from the conference Calphad XXII Barcelona 1993.
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Dates

Type	When
Created	13 years ago (July 25, 2012, 11:13 a.m.)
Deposited	1 year, 9 months ago (Oct. 27, 2023, 8:22 p.m.)
Indexed	1 year, 1 month ago (July 2, 2024, 9:55 a.m.)
Issued	26 years, 11 months ago (Sept. 1, 1998)
Published	26 years, 11 months ago (Sept. 1, 1998)
Published Online	15 years, 1 month ago (June 22, 2010)
Published Print	26 years, 11 months ago (Sept. 1, 1998)

Funders 0

None

BibTeX

@article{Grimvall_1998, title={Reconciling ab initio and semiempirical approaches to lattice stabilities}, volume={102}, ISSN={0005-9021}, url={http://dx.doi.org/10.1002/bbpc.19981020904}, DOI={10.1002/bbpc.19981020904}, number={9}, journal={Berichte der Bunsengesellschaft für physikalische Chemie}, publisher={Wiley}, author={Grimvall, Göran}, year={1998}, month=sep, pages={1083–1087} }

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