FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2995053589> ?p ?o ?g. }

• W2995053589 endingPage "109454" @default.
• W2995053589 startingPage "109454" @default.
• W2995053589 abstract "Applying the Naval Research Lab tight-binding method, we have developed parameter sets for the Cu-Ag noble metal binary system. The tight-binding Hamiltonians are determined from a fit that has a non-orthogonal basis and reproduces the electronic structure and total energy values of first-principles linearized augmented plane wave calculations. The parameters were fit to the structures B2,L10,L12 (X3Y and Y3X) with the X and Y representing the different combinations of the Cu and Ag in addition to the fcc Cu and Ag. The method reproduced the first-principles ordering of these structures and found the ground-state structure of the system to be the L12 (Cu3Ag). As an output of this approach, the following quantities were reproduced in good agreement with available experimental and theoretical values: elastic constants, densities of electronic states as well as the total energies of additional crystal structures that were not included in the original first-principles database. We used this TB parametrization to successfully perform molecular dynamics simulations and determined the energies for vacancy formation. Temperature dependence of the coefficient of thermal expansion, the mean squared displacement and phonon spectra for the system were also calculated. In addition we show that these TB parameters work for determining binding energies and bond lengths of Cu-Ag fcc-like clusters." @default.
• W2995053589 created "2019-12-26" @default.
• W2995053589 creator A5033300881 @default.
• W2995053589 creator A5050173134 @default.
• W2995053589 creator A5091158683 @default.
• W2995053589 date "2020-02-01" @default.
• W2995053589 modified "2023-10-10" @default.
• W2995053589 title "Electronic structure and dynamics analysis of the Cu-Ag binary alloy by a tight-binding parametrization" @default.
• W2995053589 cites W1980519923 @default.
• W2995053589 cites W1991518410 @default.
• W2995053589 cites W1992172576 @default.
• W2995053589 cites W2008319486 @default.
• W2995053589 cites W2010785223 @default.
• W2995053589 cites W2051375591 @default.
• W2995053589 cites W2055125123 @default.
• W2995053589 cites W2056574236 @default.
• W2995053589 cites W2060197514 @default.
• W2995053589 cites W2075066357 @default.
• W2995053589 cites W2075966481 @default.
• W2995053589 cites W2087070363 @default.
• W2995053589 cites W2090975996 @default.
• W2995053589 cites W2256578114 @default.
• W2995053589 cites W2323456417 @default.
• W2995053589 cites W2790389546 @default.
• W2995053589 cites W832976576 @default.
• W2995053589 doi "https://doi.org/10.1016/j.commatsci.2019.109454" @default.
• W2995053589 hasPublicationYear "2020" @default.
• W2995053589 type Work @default.
• W2995053589 sameAs 2995053589 @default.
• W2995053589 citedByCount "2" @default.
• W2995053589 countsByYear W29950535892021 @default.
• W2995053589 countsByYear W29950535892022 @default.
• W2995053589 crossrefType "journal-article" @default.
• W2995053589 hasAuthorship W2995053589A5033300881 @default.
• W2995053589 hasAuthorship W2995053589A5050173134 @default.
• W2995053589 hasAuthorship W2995053589A5091158683 @default.
• W2995053589 hasBestOaLocation W29950535891 @default.
• W2995053589 hasConcept C121332964 @default.
• W2995053589 hasConcept C147597530 @default.
• W2995053589 hasConcept C182063899 @default.
• W2995053589 hasConcept C184779094 @default.
• W2995053589 hasConcept C185592680 @default.
• W2995053589 hasConcept C187128312 @default.
• W2995053589 hasConcept C18762648 @default.
• W2995053589 hasConcept C192562407 @default.
• W2995053589 hasConcept C202887219 @default.
• W2995053589 hasConcept C24169881 @default.
• W2995053589 hasConcept C26873012 @default.
• W2995053589 hasConcept C33923547 @default.
• W2995053589 hasConcept C47463417 @default.
• W2995053589 hasConcept C48372109 @default.
• W2995053589 hasConcept C59593255 @default.
• W2995053589 hasConcept C62520636 @default.
• W2995053589 hasConcept C69523127 @default.
• W2995053589 hasConcept C74902906 @default.
• W2995053589 hasConcept C86025842 @default.
• W2995053589 hasConcept C93282013 @default.
• W2995053589 hasConcept C94375191 @default.
• W2995053589 hasConcept C97355855 @default.
• W2995053589 hasConceptScore W2995053589C121332964 @default.
• W2995053589 hasConceptScore W2995053589C147597530 @default.
• W2995053589 hasConceptScore W2995053589C182063899 @default.
• W2995053589 hasConceptScore W2995053589C184779094 @default.
• W2995053589 hasConceptScore W2995053589C185592680 @default.
• W2995053589 hasConceptScore W2995053589C187128312 @default.
• W2995053589 hasConceptScore W2995053589C18762648 @default.
• W2995053589 hasConceptScore W2995053589C192562407 @default.
• W2995053589 hasConceptScore W2995053589C202887219 @default.
• W2995053589 hasConceptScore W2995053589C24169881 @default.
• W2995053589 hasConceptScore W2995053589C26873012 @default.
• W2995053589 hasConceptScore W2995053589C33923547 @default.
• W2995053589 hasConceptScore W2995053589C47463417 @default.
• W2995053589 hasConceptScore W2995053589C48372109 @default.
• W2995053589 hasConceptScore W2995053589C59593255 @default.
• W2995053589 hasConceptScore W2995053589C62520636 @default.
• W2995053589 hasConceptScore W2995053589C69523127 @default.
• W2995053589 hasConceptScore W2995053589C74902906 @default.
• W2995053589 hasConceptScore W2995053589C86025842 @default.
• W2995053589 hasConceptScore W2995053589C93282013 @default.
• W2995053589 hasConceptScore W2995053589C94375191 @default.
• W2995053589 hasConceptScore W2995053589C97355855 @default.
• W2995053589 hasFunder F4320306084 @default.
• W2995053589 hasLocation W29950535891 @default.
• W2995053589 hasLocation W29950535892 @default.
• W2995053589 hasOpenAccess W2995053589 @default.
• W2995053589 hasPrimaryLocation W29950535891 @default.
• W2995053589 hasRelatedWork W1991157458 @default.
• W2995053589 hasRelatedWork W2007634715 @default.
• W2995053589 hasRelatedWork W2067143297 @default.
• W2995053589 hasRelatedWork W2077818434 @default.
• W2995053589 hasRelatedWork W2092962599 @default.
• W2995053589 hasRelatedWork W2153421756 @default.
• W2995053589 hasRelatedWork W2591923207 @default.
• W2995053589 hasRelatedWork W2790389546 @default.
• W2995053589 hasRelatedWork W3145735995 @default.
• W2995053589 hasRelatedWork W4239315977 @default.
• W2995053589 hasVolume "173" @default.
• W2995053589 isParatext "false" @default.

• next