Matches in SemOpenAlex for { <https://semopenalex.org/work/W3105644823> ?p ?o ?g. }
- W3105644823 endingPage "174701" @default.
- W3105644823 startingPage "174701" @default.
- W3105644823 abstract "High pressure behavior of potassium chlorate (KClO3) has been investigated from 0 to 10 GPa by means of first principles density functional theory calculations. The calculated ground state parameters, transition pressure, and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO3 undergoes a pressure induced first order phase transition with an associated volume collapse of 6.4% from monoclinic (P21/m) → rhombohedral (R3m) structure at 2.26 GPa, which is in good accord with experimental observation. However, the transition pressure was found to underestimate (0.11 GPa) and overestimate (3.57 GPa) using local density approximation and generalized gradient approximation functionals, respectively. Mechanical stability of both the phases is explained from the calculated single crystal elastic constants. In addition, the zone center phonon frequencies have been calculated using density functional perturbation theory at ambient as well as at high pressure and the lattice modes are found to soften under pressure between 0.6 and 1.2 GPa. The present study reveals that the observed structural phase transition leads to changes in the decomposition mechanism of KClO3 which corroborates with the experimental results." @default.
- W3105644823 created "2020-11-23" @default.
- W3105644823 creator A5001265594 @default.
- W3105644823 creator A5001622113 @default.
- W3105644823 creator A5060077334 @default.
- W3105644823 date "2013-05-07" @default.
- W3105644823 modified "2023-09-23" @default.
- W3105644823 title "Pressure induced structural phase transition in solid oxidizer KClO<sub>3</sub>: A first-principles study" @default.
- W3105644823 cites W1963837209 @default.
- W3105644823 cites W1970101802 @default.
- W3105644823 cites W1971935617 @default.
- W3105644823 cites W1977785466 @default.
- W3105644823 cites W1979101095 @default.
- W3105644823 cites W1981368803 @default.
- W3105644823 cites W1984272599 @default.
- W3105644823 cites W1986085896 @default.
- W3105644823 cites W1991746872 @default.
- W3105644823 cites W1993845934 @default.
- W3105644823 cites W1999245181 @default.
- W3105644823 cites W2003193361 @default.
- W3105644823 cites W2017370885 @default.
- W3105644823 cites W2017474420 @default.
- W3105644823 cites W2025517423 @default.
- W3105644823 cites W2025744307 @default.
- W3105644823 cites W2026907619 @default.
- W3105644823 cites W2029439543 @default.
- W3105644823 cites W2030976617 @default.
- W3105644823 cites W2031275545 @default.
- W3105644823 cites W2035100659 @default.
- W3105644823 cites W2036113194 @default.
- W3105644823 cites W2038317160 @default.
- W3105644823 cites W2044591029 @default.
- W3105644823 cites W2044863126 @default.
- W3105644823 cites W2045596260 @default.
- W3105644823 cites W2049311515 @default.
- W3105644823 cites W2052637367 @default.
- W3105644823 cites W2062848151 @default.
- W3105644823 cites W2068796894 @default.
- W3105644823 cites W2073009642 @default.
- W3105644823 cites W2073482061 @default.
- W3105644823 cites W2079595805 @default.
- W3105644823 cites W2085224018 @default.
- W3105644823 cites W2100629032 @default.
- W3105644823 cites W2111849568 @default.
- W3105644823 cites W2120962846 @default.
- W3105644823 cites W2126953413 @default.
- W3105644823 cites W2151975933 @default.
- W3105644823 cites W2166244948 @default.
- W3105644823 cites W2230728100 @default.
- W3105644823 cites W2327255962 @default.
- W3105644823 cites W2338030798 @default.
- W3105644823 cites W3098598939 @default.
- W3105644823 cites W3138946963 @default.
- W3105644823 cites W4213046659 @default.
- W3105644823 cites W4233013481 @default.
- W3105644823 cites W4253246687 @default.
- W3105644823 cites W4253923156 @default.
- W3105644823 cites W48989132 @default.
- W3105644823 cites W73541031 @default.
- W3105644823 cites W1480529842 @default.
- W3105644823 doi "https://doi.org/10.1063/1.4802722" @default.
- W3105644823 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23656146" @default.
- W3105644823 hasPublicationYear "2013" @default.
- W3105644823 type Work @default.
- W3105644823 sameAs 3105644823 @default.
- W3105644823 citedByCount "16" @default.
- W3105644823 countsByYear W31056448232014 @default.
- W3105644823 countsByYear W31056448232015 @default.
- W3105644823 countsByYear W31056448232016 @default.
- W3105644823 countsByYear W31056448232017 @default.
- W3105644823 countsByYear W31056448232023 @default.
- W3105644823 crossrefType "journal-article" @default.
- W3105644823 hasAuthorship W3105644823A5001265594 @default.
- W3105644823 hasAuthorship W3105644823A5001622113 @default.
- W3105644823 hasAuthorship W3105644823A5060077334 @default.
- W3105644823 hasBestOaLocation W31056448232 @default.
- W3105644823 hasConcept C115624301 @default.
- W3105644823 hasConcept C121332964 @default.
- W3105644823 hasConcept C143895478 @default.
- W3105644823 hasConcept C147597530 @default.
- W3105644823 hasConcept C149288129 @default.
- W3105644823 hasConcept C152365726 @default.
- W3105644823 hasConcept C174256460 @default.
- W3105644823 hasConcept C185592680 @default.
- W3105644823 hasConcept C24169881 @default.
- W3105644823 hasConcept C24890656 @default.
- W3105644823 hasConcept C26873012 @default.
- W3105644823 hasConcept C2781204021 @default.
- W3105644823 hasConcept C61276311 @default.
- W3105644823 hasConcept C62520636 @default.
- W3105644823 hasConcept C8010536 @default.
- W3105644823 hasConcept C97355855 @default.
- W3105644823 hasConceptScore W3105644823C115624301 @default.
- W3105644823 hasConceptScore W3105644823C121332964 @default.
- W3105644823 hasConceptScore W3105644823C143895478 @default.
- W3105644823 hasConceptScore W3105644823C147597530 @default.
- W3105644823 hasConceptScore W3105644823C149288129 @default.
- W3105644823 hasConceptScore W3105644823C152365726 @default.