Matches in SemOpenAlex for { <https://semopenalex.org/work/W2013805130> ?p ?o ?g. }
- W2013805130 abstract "A new short-range pairwise numerical potential for silica is presented. The potential is derived from a single ab initio molecular dynamics (AIMD) simulation of molten silica using the force-matching method with the forces being represented numerically by piecewise functions (splines). The AIMD simulation is performed using the Born-Oppenheimer method with the generalized gradient approximation (BLYP) for the XC energy functional. The new effective potential includes a soft-repulsive shoulder to describe the interactions of oxygen ions at short separations. The new potential, despite being short-ranged and derived from single-phase data, exhibits a good transferability to silica crystalline polymorphs and amorphous silica. The importance of the O-O soft-repulsive shoulder interaction on glass densification under cold and shock compressions is assessed from MD simulations of silica glass under room and shock Hugoniot conditions, respectively. Results from these simulations indicate that the appearance of oxygen complexes (primarily pairs) interacting through soft-repulsive shoulder potential occurs at 8-10 GPa, and under cold compression conditions becomes notable at 40 GPa, essentially coinciding with the transition to a Si sixfold coordination state. An analysis of changes in system structure in compressed and shocked states reveals that the O ions interacting through the soft-repulsive shoulder potential in denser states of silica glass may create a mechanical multi-stability under elevated pressures and thus to contribute to the observed anomalous densification." @default.
- W2013805130 created "2016-06-24" @default.
- W2013805130 creator A5049820277 @default.
- W2013805130 creator A5067786282 @default.
- W2013805130 date "2012-04-06" @default.
- W2013805130 modified "2023-10-04" @default.
- W2013805130 title "Mechanism of densification in silica glass under pressure as revealed by a bottom-up pairwise effective interaction model" @default.
- W2013805130 cites W1499866495 @default.
- W2013805130 cites W1621479489 @default.
- W2013805130 cites W1638161836 @default.
- W2013805130 cites W1963752116 @default.
- W2013805130 cites W1963886646 @default.
- W2013805130 cites W1963957612 @default.
- W2013805130 cites W1965929071 @default.
- W2013805130 cites W1966433274 @default.
- W2013805130 cites W1968263733 @default.
- W2013805130 cites W1971943248 @default.
- W2013805130 cites W1972390461 @default.
- W2013805130 cites W1972489734 @default.
- W2013805130 cites W1973505497 @default.
- W2013805130 cites W1977042897 @default.
- W2013805130 cites W1982710591 @default.
- W2013805130 cites W1985272737 @default.
- W2013805130 cites W1986356457 @default.
- W2013805130 cites W1986573254 @default.
- W2013805130 cites W1988957198 @default.
- W2013805130 cites W1990092256 @default.
- W2013805130 cites W1990871988 @default.
- W2013805130 cites W1992046844 @default.
- W2013805130 cites W1992191950 @default.
- W2013805130 cites W1992832721 @default.
- W2013805130 cites W1994216919 @default.
- W2013805130 cites W1999359222 @default.
- W2013805130 cites W1999591678 @default.
- W2013805130 cites W2005480743 @default.
- W2013805130 cites W2006429833 @default.
- W2013805130 cites W2006534360 @default.
- W2013805130 cites W2007207351 @default.
- W2013805130 cites W2007582878 @default.
- W2013805130 cites W2007872320 @default.
- W2013805130 cites W2009997795 @default.
- W2013805130 cites W2010295455 @default.
- W2013805130 cites W2013003694 @default.
- W2013805130 cites W2015423321 @default.
- W2013805130 cites W2016536046 @default.
- W2013805130 cites W2017373846 @default.
- W2013805130 cites W2020682222 @default.
- W2013805130 cites W2023271753 @default.
- W2013805130 cites W2026085914 @default.
- W2013805130 cites W2026423508 @default.
- W2013805130 cites W2028886085 @default.
- W2013805130 cites W2029054820 @default.
- W2013805130 cites W2031981934 @default.
- W2013805130 cites W2035996500 @default.
- W2013805130 cites W2037051108 @default.
- W2013805130 cites W2038417793 @default.
- W2013805130 cites W2045047950 @default.
- W2013805130 cites W2045315192 @default.
- W2013805130 cites W2045354769 @default.
- W2013805130 cites W2045596260 @default.
- W2013805130 cites W2048910407 @default.
- W2013805130 cites W2049118939 @default.
- W2013805130 cites W2049496423 @default.
- W2013805130 cites W2053544098 @default.
- W2013805130 cites W2054292521 @default.
- W2013805130 cites W2055640329 @default.
- W2013805130 cites W2055820088 @default.
- W2013805130 cites W2057562773 @default.
- W2013805130 cites W2061308254 @default.
- W2013805130 cites W2061713617 @default.
- W2013805130 cites W2066005503 @default.
- W2013805130 cites W2067348021 @default.
- W2013805130 cites W2072756664 @default.
- W2013805130 cites W2074223828 @default.
- W2013805130 cites W2075545717 @default.
- W2013805130 cites W2080819345 @default.
- W2013805130 cites W2081976294 @default.
- W2013805130 cites W2082164550 @default.
- W2013805130 cites W2082696496 @default.
- W2013805130 cites W2084180300 @default.
- W2013805130 cites W2086957099 @default.
- W2013805130 cites W2088925839 @default.
- W2013805130 cites W2089270050 @default.
- W2013805130 cites W2090752561 @default.
- W2013805130 cites W2103588610 @default.
- W2013805130 cites W2114159688 @default.
- W2013805130 cites W2128458777 @default.
- W2013805130 cites W2144839282 @default.
- W2013805130 cites W2156921705 @default.
- W2013805130 cites W2160756577 @default.
- W2013805130 cites W2166787200 @default.
- W2013805130 cites W2312489202 @default.
- W2013805130 cites W2321737559 @default.
- W2013805130 cites W2327392264 @default.
- W2013805130 cites W2333573580 @default.
- W2013805130 cites W3102668974 @default.
- W2013805130 cites W3103839369 @default.
- W2013805130 cites W379390718 @default.
- W2013805130 doi "https://doi.org/10.1063/1.3696865" @default.
- W2013805130 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22482573" @default.