Matches in SemOpenAlex for { <https://semopenalex.org/work/W2912339143> ?p ?o ?g. }
- W2912339143 abstract "The vibrational thermal conductances ($G$) across GaN-AlN interfaces are computed using a nonequilibrium Green's function formalism in the harmonic limit with bulk and interfacial interatomic force constants (IFCs) fully from density functional theory. Several numerical methods and supercell configurations are employed to examine the sensitivity of $G$ to variances of IFCs. In particular, the effects of supercell size, the enforcement of symmetry constraints, and truncation of IFCs near the interface, and atomic relaxation on phonon transmission and conductance are explored. Our fully first-principles calculations are compared with common approximations and measured $G$ values inferred from thermal conductivity measurements for GaN-AlN superlattices. Our calculated value, $Gensuremath{sim}300phantom{rule{0.16em}{0ex}}mathrm{MW}phantom{rule{0.28em}{0ex}}{mathrm{m}}^{ensuremath{-}2}phantom{rule{0.28em}{0ex}}{mathrm{K}}^{ensuremath{-}1}$, is nearly half that from measurements. This discrepancy is critically analyzed in terms of the physical assumptions of the calculations and the derivation of the experimental values. This work provides guidelines to determine ``physically correct'' sets of interfacial IFCs from first principles for thermal conductance calculations using minimal computational resources. It also contributes toward developing predictive calculations and a more complete picture of thermal conduction across interfaces, a step toward first-principles multiscale thermal transport." @default.
- W2912339143 created "2019-02-21" @default.
- W2912339143 creator A5046812033 @default.
- W2912339143 creator A5089153152 @default.
- W2912339143 date "2019-02-08" @default.
- W2912339143 modified "2023-10-14" @default.
- W2912339143 title "Phonon thermal conductance across GaN-AlN interfaces from first principles" @default.
- W2912339143 cites W1678620623 @default.
- W2912339143 cites W1967490141 @default.
- W2912339143 cites W1973663230 @default.
- W2912339143 cites W1979544533 @default.
- W2912339143 cites W1989189306 @default.
- W2912339143 cites W1997919266 @default.
- W2912339143 cites W1997930219 @default.
- W2912339143 cites W2002784298 @default.
- W2912339143 cites W2004157914 @default.
- W2912339143 cites W2006032882 @default.
- W2912339143 cites W2006150249 @default.
- W2912339143 cites W2007060407 @default.
- W2912339143 cites W2009590881 @default.
- W2912339143 cites W2017347525 @default.
- W2912339143 cites W2019753628 @default.
- W2912339143 cites W2023978863 @default.
- W2912339143 cites W2029463808 @default.
- W2912339143 cites W2031036190 @default.
- W2912339143 cites W2031768278 @default.
- W2912339143 cites W2035478032 @default.
- W2912339143 cites W2036113194 @default.
- W2912339143 cites W2041457205 @default.
- W2912339143 cites W2041842211 @default.
- W2912339143 cites W2051624087 @default.
- W2912339143 cites W2052637367 @default.
- W2912339143 cites W2056831945 @default.
- W2912339143 cites W2061296075 @default.
- W2912339143 cites W2062970180 @default.
- W2912339143 cites W2063233334 @default.
- W2912339143 cites W2067328332 @default.
- W2912339143 cites W2072762221 @default.
- W2912339143 cites W2072908244 @default.
- W2912339143 cites W2074665638 @default.
- W2912339143 cites W2075833840 @default.
- W2912339143 cites W2077141025 @default.
- W2912339143 cites W2078571272 @default.
- W2912339143 cites W2082118598 @default.
- W2912339143 cites W2091830839 @default.
- W2912339143 cites W2120145199 @default.
- W2912339143 cites W2153304588 @default.
- W2912339143 cites W2162591946 @default.
- W2912339143 cites W2222391906 @default.
- W2912339143 cites W2298571570 @default.
- W2912339143 cites W2316402413 @default.
- W2912339143 cites W2316563125 @default.
- W2912339143 cites W2318540057 @default.
- W2912339143 cites W2318734573 @default.
- W2912339143 cites W2325923222 @default.
- W2912339143 cites W2330902928 @default.
- W2912339143 cites W2416600872 @default.
- W2912339143 cites W2508803441 @default.
- W2912339143 cites W2518850941 @default.
- W2912339143 cites W2521048906 @default.
- W2912339143 cites W2529633723 @default.
- W2912339143 cites W2606707617 @default.
- W2912339143 cites W2728664887 @default.
- W2912339143 cites W2759860688 @default.
- W2912339143 cites W2781521542 @default.
- W2912339143 cites W2793859464 @default.
- W2912339143 cites W2830336612 @default.
- W2912339143 cites W2858456515 @default.
- W2912339143 cites W2874003014 @default.
- W2912339143 cites W2884007300 @default.
- W2912339143 cites W2899846989 @default.
- W2912339143 cites W2901459398 @default.
- W2912339143 cites W3099030566 @default.
- W2912339143 cites W3100950341 @default.
- W2912339143 cites W3101444736 @default.
- W2912339143 cites W656433898 @default.
- W2912339143 cites W832976576 @default.
- W2912339143 doi "https://doi.org/10.1103/physrevb.99.075202" @default.
- W2912339143 hasPublicationYear "2019" @default.
- W2912339143 type Work @default.
- W2912339143 sameAs 2912339143 @default.
- W2912339143 citedByCount "41" @default.
- W2912339143 countsByYear W29123391432019 @default.
- W2912339143 countsByYear W29123391432020 @default.
- W2912339143 countsByYear W29123391432021 @default.
- W2912339143 countsByYear W29123391432022 @default.
- W2912339143 countsByYear W29123391432023 @default.
- W2912339143 crossrefType "journal-article" @default.
- W2912339143 hasAuthorship W2912339143A5046812033 @default.
- W2912339143 hasAuthorship W2912339143A5089153152 @default.
- W2912339143 hasBestOaLocation W29123391431 @default.
- W2912339143 hasConcept C121332964 @default.
- W2912339143 hasConcept C121932024 @default.
- W2912339143 hasConcept C136498428 @default.
- W2912339143 hasConcept C152365726 @default.
- W2912339143 hasConcept C153294291 @default.
- W2912339143 hasConcept C172100665 @default.
- W2912339143 hasConcept C192562407 @default.
- W2912339143 hasConcept C24169881 @default.
- W2912339143 hasConcept C26873012 @default.