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Anharmonic contribution to the vacancy formation in Cu
KTH, Superseded Departments, Physics.
2001 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 63, no 18Article in journal (Refereed) Published
Abstract [en]

Experimental data on the vacancy concentration in metals, when shown in an Arrhenius plot, give an approximate straight line as a function of 1/T but often with a slight upward curvature close to the melting point T-m. This feature has usually been attributed to a divacancy contribution. We have performed molecular dynamics simulations on copper, using a slightly modified model potential due to Cleri and Rosato (Ref. 7). Our results show that divacancy effects are negligible, but that there is an important contribution from anharmonicity in the lattice vibrations, giving rise to the curvature in the Arrhenius plot. As a consequence, one must apply significant corrections to the vacancy formation enthalpy and entropy before they are compared with theoretical values that usually refer to zero kelvin and harmonic vibrations, respectively.

Place, publisher, year, edition, pages
2001. Vol. 63, no 18
Keyword [en]
first-principles calculations, molecular-dynamics, noble-metals, free-energy, alloys, potentials
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-13886DOI: 10.1103/PhysRevB.63.184109ISI: 000168730200031OAI: oai:DiVA.org:kth-13886DiVA: diva2:328001
Note
QC 20100701Available from: 2010-07-01 Created: 2010-07-01 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Atomistic simulations of defects
Open this publication in new window or tab >>Atomistic simulations of defects
2000 (English)Licentiate thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2000. viii, 18 p.
Series
Trita-FYS, ISSN 0280-316X ; 8043
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-1033 (URN)KTH/FYS/TEO/R--00/5--SE (ISRN)91-7170-542-2 (ISBN)
Note
QC 20100701Available from: 2000-09-26 Created: 2000-09-26 Last updated: 2010-07-01Bibliographically approved
2. Atomistic simulation of crystal defects in metals
Open this publication in new window or tab >>Atomistic simulation of crystal defects in metals
2002 (English)Doctoral thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2002. viii, 39 p.
Series
Trita-FYS, ISSN 0280-316X ; 2002:18
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-3376 (URN)91-7283-313-0 (ISBN)
Public defence
2002-06-13, 00:00
Note
QC 20100701Available from: 2002-06-13 Created: 2002-06-13 Last updated: 2010-07-01Bibliographically approved

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