Matches in SemOpenAlex for { <https://semopenalex.org/work/W2019930984> ?p ?o ?g. }
- W2019930984 endingPage "5516" @default.
- W2019930984 startingPage "5497" @default.
- W2019930984 abstract "New methods are presented for microscopically characterizing defects in materials in terms of local energy and stress fields calculated at the first-principles level of theory. These fields provide a quantitative measure of the local disturbance created by defect-induced electronic and atomic inhomogeneities in a solid. The local stress density {σαβ}(r) is computed by explicitly evaluating the strain derivative of a suitably defined energy density field, ε(r). Although ε(r) and {σαβ}(r) are defined only up to a gauge transformation, they yield the correct total energy and the average macroscopic stress tensor, respectively, when integrated over the entire volume of the underlying unit cell. In systems with defects, it is shown that well-defined averages of ε(r) and {σαβ}(r) can be constructed by restricting the domain of integration to smaller volumes, which are integral multiples of the Wigner-Seitz cell for the supercell containing the defect. These fields can provide important insights into the nature of atomic-scale defects. Explicit expressions for ε(r) and {σαβ}(r) are derived within the density functional plane-wave pseudopotential formalism. For the test cases of bulk Al with a vacancy and a Al(001) surface, it is shown that the averaged forms of ε(r) and {σαβ}(r) help characterize the defects in a physically meaningful manner. Potential applications of ε(r) and {σαβ}(r) to the characterization of surface relaxations and to multi-scale studies of materials are suggested." @default.
- W2019930984 created "2016-06-24" @default.
- W2019930984 creator A5031952600 @default.
- W2019930984 date "2002-05-24" @default.
- W2019930984 modified "2023-09-26" @default.
- W2019930984 title "First-principles energy and stress fields in defected materials" @default.
- W2019930984 cites W1615282782 @default.
- W2019930984 cites W1965467098 @default.
- W2019930984 cites W1968168511 @default.
- W2019930984 cites W1972281518 @default.
- W2019930984 cites W1981401355 @default.
- W2019930984 cites W1995469798 @default.
- W2019930984 cites W1997397055 @default.
- W2019930984 cites W2001075347 @default.
- W2019930984 cites W2002569519 @default.
- W2019930984 cites W2003902502 @default.
- W2019930984 cites W2007298820 @default.
- W2019930984 cites W2010794897 @default.
- W2019930984 cites W2012817868 @default.
- W2019930984 cites W2013215895 @default.
- W2019930984 cites W2015007638 @default.
- W2019930984 cites W2024499187 @default.
- W2019930984 cites W2026179779 @default.
- W2019930984 cites W2027800478 @default.
- W2019930984 cites W2030976617 @default.
- W2019930984 cites W2038201676 @default.
- W2019930984 cites W2039970342 @default.
- W2019930984 cites W2054996199 @default.
- W2019930984 cites W2055044279 @default.
- W2019930984 cites W2055640329 @default.
- W2019930984 cites W2059784347 @default.
- W2019930984 cites W2060310070 @default.
- W2019930984 cites W2076709676 @default.
- W2019930984 cites W2078321088 @default.
- W2019930984 cites W2081164578 @default.
- W2019930984 cites W2087983709 @default.
- W2019930984 cites W2092194313 @default.
- W2019930984 cites W2092285377 @default.
- W2019930984 cites W2230728100 @default.
- W2019930984 cites W3089166669 @default.
- W2019930984 cites W4295098785 @default.
- W2019930984 doi "https://doi.org/10.1088/0953-8984/14/22/304" @default.
- W2019930984 hasPublicationYear "2002" @default.
- W2019930984 type Work @default.
- W2019930984 sameAs 2019930984 @default.
- W2019930984 citedByCount "10" @default.
- W2019930984 countsByYear W20199309842012 @default.
- W2019930984 countsByYear W20199309842013 @default.
- W2019930984 countsByYear W20199309842014 @default.
- W2019930984 countsByYear W20199309842015 @default.
- W2019930984 countsByYear W20199309842017 @default.
- W2019930984 countsByYear W20199309842021 @default.
- W2019930984 countsByYear W20199309842023 @default.
- W2019930984 crossrefType "journal-article" @default.
- W2019930984 hasAuthorship W2019930984A5031952600 @default.
- W2019930984 hasConcept C114221277 @default.
- W2019930984 hasConcept C120665830 @default.
- W2019930984 hasConcept C121332964 @default.
- W2019930984 hasConcept C121864883 @default.
- W2019930984 hasConcept C132378524 @default.
- W2019930984 hasConcept C135628077 @default.
- W2019930984 hasConcept C192562407 @default.
- W2019930984 hasConcept C26873012 @default.
- W2019930984 hasConcept C2778414698 @default.
- W2019930984 hasConcept C2780841128 @default.
- W2019930984 hasConcept C62520636 @default.
- W2019930984 hasConcept C66823137 @default.
- W2019930984 hasConcept C97355855 @default.
- W2019930984 hasConceptScore W2019930984C114221277 @default.
- W2019930984 hasConceptScore W2019930984C120665830 @default.
- W2019930984 hasConceptScore W2019930984C121332964 @default.
- W2019930984 hasConceptScore W2019930984C121864883 @default.
- W2019930984 hasConceptScore W2019930984C132378524 @default.
- W2019930984 hasConceptScore W2019930984C135628077 @default.
- W2019930984 hasConceptScore W2019930984C192562407 @default.
- W2019930984 hasConceptScore W2019930984C26873012 @default.
- W2019930984 hasConceptScore W2019930984C2778414698 @default.
- W2019930984 hasConceptScore W2019930984C2780841128 @default.
- W2019930984 hasConceptScore W2019930984C62520636 @default.
- W2019930984 hasConceptScore W2019930984C66823137 @default.
- W2019930984 hasConceptScore W2019930984C97355855 @default.
- W2019930984 hasIssue "22" @default.
- W2019930984 hasLocation W20199309841 @default.
- W2019930984 hasOpenAccess W2019930984 @default.
- W2019930984 hasPrimaryLocation W20199309841 @default.
- W2019930984 hasRelatedWork W1785689148 @default.
- W2019930984 hasRelatedWork W1979078816 @default.
- W2019930984 hasRelatedWork W198593131 @default.
- W2019930984 hasRelatedWork W2022446518 @default.
- W2019930984 hasRelatedWork W2055654467 @default.
- W2019930984 hasRelatedWork W2077041325 @default.
- W2019930984 hasRelatedWork W2351394669 @default.
- W2019930984 hasRelatedWork W2382729772 @default.
- W2019930984 hasRelatedWork W2560027254 @default.
- W2019930984 hasRelatedWork W2617599841 @default.
- W2019930984 hasVolume "14" @default.
- W2019930984 isParatext "false" @default.
- W2019930984 isRetracted "false" @default.