Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Atomistic simulation of crystal defects in metals
KTH, Superseded Departments, Physics. (Brinell Centre)
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: urn:nbn:se:kth:diva-3376ISBN: 91-7283-313-0 (print)OAI: oai:DiVA.org:kth-3376DiVA: diva2:9169
Public defence
2002-06-13, 00:00
Note
QC 20100701Available from: 2002-06-13 Created: 2002-06-13 Last updated: 2010-07-01Bibliographically approved
List of papers
1. Vacancies in metals: From first-principles calculations to experimental data
Open this publication in new window or tab >>Vacancies in metals: From first-principles calculations to experimental data
Show others...
2000 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 85, no 18, 3862-3865 p.Article in journal (Refereed) Published
Abstract [en]

We have revealed, and resolved, an apparent inability of density functional theory, within the local density and generalized gradient approximations, to describe vacancies in Al accurately and consistently. The shortcoming is due to electron correlation effects near electronic edges and we show how to correct for them. We find that the divacancy in Al is energetically unstable and we show that anharmonic atomic vibrations explain the non-Arrhenius temperature dependence of the vacancy concentration.

Keyword
generalized gradient approximation, energies, surfaces, solids, model
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-13895 (URN)10.1103/PhysRevLett.85.3862 (DOI)000090146300030 ()
Note
QC 20100701Available from: 2010-07-01 Created: 2010-07-01 Last updated: 2017-12-12Bibliographically approved
2. 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
3. Energies and vibrational entrpoies of stacking faults and dislocation in Al and Cu
Open this publication in new window or tab >>Energies and vibrational entrpoies of stacking faults and dislocation in Al and Cu
(English)Article in journal (Other academic) Submitted
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-13888 (URN)
Note
QS 20120326Available from: 2010-07-01 Created: 2010-07-01 Last updated: 2012-03-26Bibliographically approved
4. Self-diffusion rates in Al from combined first-principles and model-potential calculations
Open this publication in new window or tab >>Self-diffusion rates in Al from combined first-principles and model-potential calculations
2002 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 89, no 6Article in journal (Refereed) Published
Abstract [en]

Monovacancy diffusion alone dominates over diffusion due to divacancies and interstitials in Al for all temperatures up to the melting point. Deviations from a single Arrhenius dependence are due to anharmonicity. The conclusion is based on a combination of theoretical methods, from density functional theory to thermodynamic integration, without fitting to experimental data. The calculated diffusion rate agrees with experimental data over 11 orders of magnitude.

Keyword
MOLECULAR-DYNAMICS, METALS, TRANSITION, ENERGY, PSEUDOPOTENTIALS, VACANCIES, SURFACES, SOLIDS, ATOMS
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-13896 (URN)10.1103/PhysRevLett.89.065901 (DOI)000177009600031 ()
Note
QC 20100701Available from: 2010-07-01 Created: 2010-07-01 Last updated: 2017-12-12Bibliographically approved
5. Jump dynamics of point defects in Al and Cu: short-time corrections to the transition-state theory rate
Open this publication in new window or tab >>Jump dynamics of point defects in Al and Cu: short-time corrections to the transition-state theory rate
(English)Article in journal (Other academic) Submitted
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-13891 (URN)
Note
QC 20100701Available from: 2010-07-01 Created: 2010-07-01 Last updated: 2010-07-01Bibliographically approved

Open Access in DiVA

No full text

Search in DiVA

By author/editor
Sandberg, Nils
By organisation
Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

isbn
urn-nbn

Altmetric score

isbn
urn-nbn
Total: 129 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf