Matches in SemOpenAlex for { <https://semopenalex.org/work/W4304014139> ?p ?o ?g. }
Showing items 1 to 91 of
91
with 100 items per page.
- W4304014139 abstract "We derive expressions for classical isothermal and adiabatic elastic constants for periodic systems with the boundary contributions included explicitly. The potential-dependent part of these expressions is written in terms of potential energies of atomic groups that make up the total potential energy. It is shown that in the thermodynamic limit, the Born term, which depends on the second derivatives of potential energy, can be expressed exactly in terms of equilibrium averages that involve two types of atomic-group virials. As a result, the new form of the Born term involves only first derivatives of either atomic-group or total potential energies. The derived elastic constant expressions involving the two forms of the Born terms are tested and compared using molecular-dynamics simulations of crystalline argon and silicon. For both materials, the elastic constants obtained using the two forms of the Born term are in good agreement. In particular, the new form of the Born term converges to the same value as the original Born term but at a slower rate. The results for silicon also agree well with the results from the previous molecular-dynamics studies." @default.
- W4304014139 created "2022-10-10" @default.
- W4304014139 creator A5053127682 @default.
- W4304014139 date "2022-10-10" @default.
- W4304014139 modified "2023-10-17" @default.
- W4304014139 title "Isothermal and adiabatic elastic constants from virial fluctuations" @default.
- W4304014139 cites W1970486977 @default.
- W4304014139 cites W1978712371 @default.
- W4304014139 cites W1983863156 @default.
- W4304014139 cites W2005487559 @default.
- W4304014139 cites W2015993320 @default.
- W4304014139 cites W2021591686 @default.
- W4304014139 cites W2026105178 @default.
- W4304014139 cites W2037782625 @default.
- W4304014139 cites W2058306558 @default.
- W4304014139 cites W2064971341 @default.
- W4304014139 cites W2075736544 @default.
- W4304014139 cites W2081693079 @default.
- W4304014139 cites W2082055817 @default.
- W4304014139 cites W2082966600 @default.
- W4304014139 cites W2089725762 @default.
- W4304014139 cites W2091432870 @default.
- W4304014139 cites W2113704378 @default.
- W4304014139 cites W2487875157 @default.
- W4304014139 cites W2606905593 @default.
- W4304014139 cites W2611203481 @default.
- W4304014139 cites W2964344211 @default.
- W4304014139 cites W3017082821 @default.
- W4304014139 cites W3201073812 @default.
- W4304014139 cites W4244394066 @default.
- W4304014139 doi "https://doi.org/10.1103/physreve.106.044110" @default.
- W4304014139 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36397546" @default.
- W4304014139 hasPublicationYear "2022" @default.
- W4304014139 type Work @default.
- W4304014139 citedByCount "0" @default.
- W4304014139 crossrefType "journal-article" @default.
- W4304014139 hasAuthorship W4304014139A5053127682 @default.
- W4304014139 hasBestOaLocation W43040141392 @default.
- W4304014139 hasConcept C109663097 @default.
- W4304014139 hasConcept C121332964 @default.
- W4304014139 hasConcept C121864883 @default.
- W4304014139 hasConcept C133347239 @default.
- W4304014139 hasConcept C189549420 @default.
- W4304014139 hasConcept C199360897 @default.
- W4304014139 hasConcept C2777027219 @default.
- W4304014139 hasConcept C2777692963 @default.
- W4304014139 hasConcept C41008148 @default.
- W4304014139 hasConcept C59593255 @default.
- W4304014139 hasConcept C61797465 @default.
- W4304014139 hasConcept C62520636 @default.
- W4304014139 hasConcept C74650414 @default.
- W4304014139 hasConcept C84551667 @default.
- W4304014139 hasConcept C97355855 @default.
- W4304014139 hasConcept C98444146 @default.
- W4304014139 hasConceptScore W4304014139C109663097 @default.
- W4304014139 hasConceptScore W4304014139C121332964 @default.
- W4304014139 hasConceptScore W4304014139C121864883 @default.
- W4304014139 hasConceptScore W4304014139C133347239 @default.
- W4304014139 hasConceptScore W4304014139C189549420 @default.
- W4304014139 hasConceptScore W4304014139C199360897 @default.
- W4304014139 hasConceptScore W4304014139C2777027219 @default.
- W4304014139 hasConceptScore W4304014139C2777692963 @default.
- W4304014139 hasConceptScore W4304014139C41008148 @default.
- W4304014139 hasConceptScore W4304014139C59593255 @default.
- W4304014139 hasConceptScore W4304014139C61797465 @default.
- W4304014139 hasConceptScore W4304014139C62520636 @default.
- W4304014139 hasConceptScore W4304014139C74650414 @default.
- W4304014139 hasConceptScore W4304014139C84551667 @default.
- W4304014139 hasConceptScore W4304014139C97355855 @default.
- W4304014139 hasConceptScore W4304014139C98444146 @default.
- W4304014139 hasFunder F4320338279 @default.
- W4304014139 hasIssue "4" @default.
- W4304014139 hasLocation W43040141391 @default.
- W4304014139 hasLocation W43040141392 @default.
- W4304014139 hasLocation W43040141393 @default.
- W4304014139 hasOpenAccess W4304014139 @default.
- W4304014139 hasPrimaryLocation W43040141391 @default.
- W4304014139 hasRelatedWork W1133059997 @default.
- W4304014139 hasRelatedWork W1982628963 @default.
- W4304014139 hasRelatedWork W2009198599 @default.
- W4304014139 hasRelatedWork W2019292855 @default.
- W4304014139 hasRelatedWork W2092245420 @default.
- W4304014139 hasRelatedWork W2102319317 @default.
- W4304014139 hasRelatedWork W2394718415 @default.
- W4304014139 hasRelatedWork W2557918466 @default.
- W4304014139 hasRelatedWork W4281670284 @default.
- W4304014139 hasRelatedWork W4304014139 @default.
- W4304014139 hasVolume "106" @default.
- W4304014139 isParatext "false" @default.
- W4304014139 isRetracted "false" @default.
- W4304014139 workType "article" @default.