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Atomistic simulations of defects
KTH, Superseded Departments, Physics. (Brinell Centre)
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: urn:nbn:se:kth:diva-1033ISRN: KTH/FYS/TEO/R--00/5--SEISBN: 91-7170-542-2 (print)OAI: oai:DiVA.org:kth-1033DiVA: diva2:6807
Note
QC 20100701Available from: 2000-09-26 Created: 2000-09-26 Last updated: 2010-07-01Bibliographically approved
List of papers
1. Driving forces for recrystallization: a molecular dynamics approach
Open this publication in new window or tab >>Driving forces for recrystallization: a molecular dynamics approach
1999 (English)In: Proceedings of ReX '99 (JIMIS-10), the Fourth International Conference on Recrystallization and Related Phenomena / [ed] T Sakai; H G Suzuki, Sendai: JIM, Japan Inst. of Metals , 1999Conference paper, Published paper (Other academic)
Place, publisher, year, edition, pages
Sendai: JIM, Japan Inst. of Metals, 1999
Identifiers
urn:nbn:se:kth:diva-13881 (URN)
Conference
July 13 - 16, 1999, the Japan Institute of Metals, National Research Institute for Metals, Tsukuba City, Japan
Note
QC 20100701Available from: 2010-07-01 Created: 2010-07-01 Last updated: 2010-07-01Bibliographically approved
2. Statistical analysis of grain boundary misorientation distributions
Open this publication in new window or tab >>Statistical analysis of grain boundary misorientation distributions
(English)Article in journal (Other academic) Submitted
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-13883 (URN)
Note
QS 20120328Available from: 2010-07-01 Created: 2010-07-01 Last updated: 2012-03-28Bibliographically approved
3. Anharmonic contribution to the vacancy formation in Cu
Open this publication in new window or tab >>Anharmonic contribution to the vacancy formation in Cu
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.

Keyword
first-principles calculations, molecular-dynamics, noble-metals, free-energy, alloys, potentials
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-13886 (URN)10.1103/PhysRevB.63.184109 (DOI)000168730200031 ()
Note
QC 20100701Available from: 2010-07-01 Created: 2010-07-01 Last updated: 2017-12-12Bibliographically approved

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