Matches in SemOpenAlex for { <https://semopenalex.org/work/W4309065718> ?p ?o ?g. }
- W4309065718 abstract "We show that an accurate description of the interplay between the anharmonic ionic interaction and the zero-point fluctuation of ions in crystalline aluminum (Al) can be achieved using the path-integral molecular dynamics (PIMD) method in conjunction with improved empirical modified embedded-atom method (MEAM) potentials. Our results show that the zero-point fluctuation of ions is noticeable at a temperature between 200 K and 250 K, roughly half of the Al Debye temperature of 428 K, with a selective influence on mechanical properties. The effect provides appreciable corrections to the lattice constant $a$, bulk modulus $B$, and elastic constant ${C}_{11}$ at low temperature, but without much influence on elastic constants ${C}_{12}$ and ${C}_{44}$. With a revised MEAM potential which takes into consideration the influence of zero-point fluctuations, the PIMD method has a much improved accuracy in $a, B$, and the $C$'s up to 700 K, when compared with precision experimental measurements. The largest errors of $a$ and $B$ can even be reduced by about an order in percentage below 300 K." @default.
- W4309065718 created "2022-11-21" @default.
- W4309065718 creator A5019520867 @default.
- W4309065718 creator A5022929846 @default.
- W4309065718 creator A5032693528 @default.
- W4309065718 creator A5035161303 @default.
- W4309065718 creator A5044350152 @default.
- W4309065718 creator A5074368108 @default.
- W4309065718 date "2022-11-15" @default.
- W4309065718 modified "2023-09-27" @default.
- W4309065718 title "Accurate path-integral molecular dynamics calculation of aluminum with improved empirical ionic potentials" @default.
- W4309065718 cites W1614843501 @default.
- W4309065718 cites W1963989017 @default.
- W4309065718 cites W1972550208 @default.
- W4309065718 cites W1974854882 @default.
- W4309065718 cites W1977515170 @default.
- W4309065718 cites W1986740670 @default.
- W4309065718 cites W1986982278 @default.
- W4309065718 cites W1991552890 @default.
- W4309065718 cites W1992131384 @default.
- W4309065718 cites W1996599361 @default.
- W4309065718 cites W1997440035 @default.
- W4309065718 cites W2001567980 @default.
- W4309065718 cites W2002484561 @default.
- W4309065718 cites W2003087863 @default.
- W4309065718 cites W2003405707 @default.
- W4309065718 cites W2006768635 @default.
- W4309065718 cites W2007487352 @default.
- W4309065718 cites W2010771979 @default.
- W4309065718 cites W2011229180 @default.
- W4309065718 cites W2019465613 @default.
- W4309065718 cites W2025924540 @default.
- W4309065718 cites W2028113177 @default.
- W4309065718 cites W2030552305 @default.
- W4309065718 cites W2032785943 @default.
- W4309065718 cites W2033086537 @default.
- W4309065718 cites W2036034530 @default.
- W4309065718 cites W2038177296 @default.
- W4309065718 cites W2046231727 @default.
- W4309065718 cites W2049201067 @default.
- W4309065718 cites W2057336356 @default.
- W4309065718 cites W2061447862 @default.
- W4309065718 cites W2062776368 @default.
- W4309065718 cites W2075586694 @default.
- W4309065718 cites W2082545972 @default.
- W4309065718 cites W2093216633 @default.
- W4309065718 cites W2106383762 @default.
- W4309065718 cites W2112940941 @default.
- W4309065718 cites W2138728043 @default.
- W4309065718 cites W2148596493 @default.
- W4309065718 cites W2163681071 @default.
- W4309065718 cites W2193566334 @default.
- W4309065718 cites W2438541361 @default.
- W4309065718 cites W2788036211 @default.
- W4309065718 cites W2807780868 @default.
- W4309065718 cites W2896565067 @default.
- W4309065718 cites W2899370140 @default.
- W4309065718 cites W2963657244 @default.
- W4309065718 cites W2994739668 @default.
- W4309065718 cites W3022617020 @default.
- W4309065718 cites W3023395386 @default.
- W4309065718 cites W3048682414 @default.
- W4309065718 cites W3151212186 @default.
- W4309065718 cites W3161466984 @default.
- W4309065718 cites W3162637657 @default.
- W4309065718 cites W3166025560 @default.
- W4309065718 cites W3169939301 @default.
- W4309065718 cites W4244304814 @default.
- W4309065718 cites W4291111820 @default.
- W4309065718 cites W4294990295 @default.
- W4309065718 doi "https://doi.org/10.1103/physrevb.106.174107" @default.
- W4309065718 hasPublicationYear "2022" @default.
- W4309065718 type Work @default.
- W4309065718 citedByCount "0" @default.
- W4309065718 crossrefType "journal-article" @default.
- W4309065718 hasAuthorship W4309065718A5019520867 @default.
- W4309065718 hasAuthorship W4309065718A5022929846 @default.
- W4309065718 hasAuthorship W4309065718A5032693528 @default.
- W4309065718 hasAuthorship W4309065718A5035161303 @default.
- W4309065718 hasAuthorship W4309065718A5044350152 @default.
- W4309065718 hasAuthorship W4309065718A5074368108 @default.
- W4309065718 hasConcept C121332964 @default.
- W4309065718 hasConcept C132612359 @default.
- W4309065718 hasConcept C145148216 @default.
- W4309065718 hasConcept C147724859 @default.
- W4309065718 hasConcept C149635348 @default.
- W4309065718 hasConcept C184779094 @default.
- W4309065718 hasConcept C192562407 @default.
- W4309065718 hasConcept C199360897 @default.
- W4309065718 hasConcept C207114421 @default.
- W4309065718 hasConcept C2182769 @default.
- W4309065718 hasConcept C24890656 @default.
- W4309065718 hasConcept C25376523 @default.
- W4309065718 hasConcept C26873012 @default.
- W4309065718 hasConcept C2777027219 @default.
- W4309065718 hasConcept C2781204021 @default.
- W4309065718 hasConcept C40899509 @default.
- W4309065718 hasConcept C41008148 @default.
- W4309065718 hasConcept C41999313 @default.
- W4309065718 hasConcept C58312451 @default.