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Interaction of interstitial atoms and configurational contribution to their thermodynamic activity in V, Nb, and Ta
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. (Enheten strukturer)
2017 (English)In: Physics of metals and metallography, ISSN 0031-918X, E-ISSN 1555-6190, Vol. 118, no 2, 105-112 p.Article in journal (Refereed) Published
Abstract [en]

The pairwise interaction energies of O–O and N–N in bcc metals of group VB, which were calculated earlier using first-principles methods, have been employed to analyze the effect of the interatomic interactions on the configurational contribution to the thermodynamic activity. The strong effect of interstitial- interstitial interaction has been shown. The configurational contribution grows in the row (Nb–N) → (V–N) → (Ta–N) → (Nb–O) → (V–O) → (Ta–O), which is caused by a weakening of the mutual attraction of interstitial atoms in these solid solutions. The strong repulsion that characterizes the majority of coordination shells only weakly affects the thermodynamic activity. The character of the temperature dependence of the configurational contribution is defined by the strength of the mutual attraction of the interstitial atoms, i.e., upon strong attraction, the contribution increases with increasing temperature (Nb–N, V–N, Ta–N, and Nb–O) and, upon weak attraction, it decreases (V–O and Ta–O).

Place, publisher, year, edition, pages
Maik Nauka/Interperiodica, 2017. Vol. 118, no 2, 105-112 p.
Keyword [en]
configurational contribution to thermodynamic activity, interatomic interaction, interstitial atoms O and N, Nb, Ta, V
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-208435DOI: 10.1134/S0031918X17020016ISI: 000396074100001Scopus ID: 2-s2.0-85014788714OAI: oai:DiVA.org:kth-208435DiVA: diva2:1107205
Note

QC 20170609

Available from: 2017-06-09 Created: 2017-06-09 Last updated: 2017-06-09Bibliographically approved

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CiteExportLink to record
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  • apa
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  • vancouver
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  • nn-NB
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Output format
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