FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2100095341> ?p ?o ?g. }

• W2100095341 abstract "A parametrized reactive force field model for aluminum ReaxFFAl has been developed based on density functional theory (DFT) data. A comparison has been made between DFT and ReaxFFAl outputs to ascertain whether ReaxFFAl is properly parametrized and to check if the output of the latter has correlation with DFT results. Further checks include comparing the equations of state of condensed phases of Al as calculated from DFT and ReaxFFAl. There is a good match between the two results, again showing that ReaxFFAl is correctly parametrized as per the DFT input. Simulated annealing has been performed on aluminum clusters Aln using ReaxFFAl to find the stable isomers of the clusters. A plot of stability function versus cluster size shows the existence of highly stable clusters (magic clusters). Quantum mechanically these magic clusters arise due to the complete filling of the orbital shells. However, since force fields do not care about electrons but work on the assumption of validity of Born–Oppenheimer approximation, the magic clusters are therefore correlated with high structural symmetry. There is a rapid decline in surface energy contribution due to the triangulated nature of the surface atoms leading to higher coordination number. The bulk binding energy is computed to be 76.8 kcal/mol. This gives confidence in the suitability of ReaxFF for studying and understanding the underlying dynamics in aluminum clusters. In the quantification of the growth of cluster it is seen that as the size of the clusters increase there is preference for the coexistence of fcc/hcp orders at the expense of simple icosahedral ordering, although there is some contribution from distorted icosahedral ordering. It is found that even for aluminum clusters with 512 atoms distorted icosahedral ordering exists. For clusters with N≥256 atoms fcc ordering dominates, which implies that at this point we are already on the threshold of bulklike bonding." @default.
• W2100095341 created "2016-06-24" @default.
• W2100095341 creator A5004889738 @default.
• W2100095341 creator A5047763594 @default.
• W2100095341 creator A5049725728 @default.
• W2100095341 creator A5054512427 @default.
• W2100095341 creator A5064596234 @default.
• W2100095341 date "2008-12-28" @default.
• W2100095341 modified "2023-10-03" @default.
• W2100095341 title "Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field" @default.
• W2100095341 cites W151014372 @default.
• W2100095341 cites W1963713766 @default.
• W2100095341 cites W1968031423 @default.
• W2100095341 cites W1970127494 @default.
• W2100095341 cites W1972295667 @default.
• W2100095341 cites W1972428853 @default.
• W2100095341 cites W1976587971 @default.
• W2100095341 cites W1977529954 @default.
• W2100095341 cites W1981368803 @default.
• W2100095341 cites W1986685422 @default.
• W2100095341 cites W1990969790 @default.
• W2100095341 cites W1997166055 @default.
• W2100095341 cites W2001567980 @default.
• W2100095341 cites W2004697200 @default.
• W2100095341 cites W2005688071 @default.
• W2100095341 cites W2007814821 @default.
• W2100095341 cites W2008831465 @default.
• W2100095341 cites W2009870159 @default.
• W2100095341 cites W2010955178 @default.
• W2100095341 cites W2016772394 @default.
• W2100095341 cites W2023195973 @default.
• W2100095341 cites W2023616054 @default.
• W2100095341 cites W2025709384 @default.
• W2100095341 cites W2026373756 @default.
• W2100095341 cites W2028530817 @default.
• W2100095341 cites W2029736388 @default.
• W2100095341 cites W2033086537 @default.
• W2100095341 cites W2033471191 @default.
• W2100095341 cites W2035266068 @default.
• W2100095341 cites W2036113194 @default.
• W2100095341 cites W2037978495 @default.
• W2100095341 cites W2038669286 @default.
• W2100095341 cites W2040661715 @default.
• W2100095341 cites W2042533835 @default.
• W2100095341 cites W2056919831 @default.
• W2100095341 cites W2064461272 @default.
• W2100095341 cites W2065667435 @default.
• W2100095341 cites W2067798838 @default.
• W2100095341 cites W2068972463 @default.
• W2100095341 cites W2073079950 @default.
• W2100095341 cites W2074105630 @default.
• W2100095341 cites W2077818116 @default.
• W2100095341 cites W2083222334 @default.
• W2100095341 cites W2087867901 @default.
• W2100095341 cites W2091308896 @default.
• W2100095341 cites W2092478503 @default.
• W2100095341 cites W2093951646 @default.
• W2100095341 cites W2098432400 @default.
• W2100095341 cites W2108839855 @default.
• W2100095341 cites W2117894566 @default.
• W2100095341 cites W2134771096 @default.
• W2100095341 cites W2144503549 @default.
• W2100095341 cites W2155155530 @default.
• W2100095341 cites W2161902182 @default.
• W2100095341 cites W2323178299 @default.
• W2100095341 cites W2332667396 @default.
• W2100095341 cites W2481056206 @default.
• W2100095341 cites W3020967076 @default.
• W2100095341 cites W3104005636 @default.
• W2100095341 cites W3206606417 @default.
• W2100095341 cites W1985670594 @default.
• W2100095341 doi "https://doi.org/10.1063/1.3050278" @default.
• W2100095341 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19123516" @default.
• W2100095341 hasPublicationYear "2008" @default.
• W2100095341 type Work @default.
• W2100095341 sameAs 2100095341 @default.
• W2100095341 citedByCount "49" @default.
• W2100095341 countsByYear W21000953412012 @default.
• W2100095341 countsByYear W21000953412013 @default.
• W2100095341 countsByYear W21000953412014 @default.
• W2100095341 countsByYear W21000953412015 @default.
• W2100095341 countsByYear W21000953412016 @default.
• W2100095341 countsByYear W21000953412017 @default.
• W2100095341 countsByYear W21000953412018 @default.
• W2100095341 countsByYear W21000953412019 @default.
• W2100095341 countsByYear W21000953412020 @default.
• W2100095341 countsByYear W21000953412021 @default.
• W2100095341 crossrefType "journal-article" @default.
• W2100095341 hasAuthorship W2100095341A5004889738 @default.
• W2100095341 hasAuthorship W2100095341A5047763594 @default.
• W2100095341 hasAuthorship W2100095341A5049725728 @default.
• W2100095341 hasAuthorship W2100095341A5054512427 @default.
• W2100095341 hasAuthorship W2100095341A5064596234 @default.
• W2100095341 hasBestOaLocation W21000953412 @default.
• W2100095341 hasConcept C10803110 @default.
• W2100095341 hasConcept C121332964 @default.
• W2100095341 hasConcept C125277925 @default.
• W2100095341 hasConcept C147597530 @default.
• W2100095341 hasConcept C152365726 @default.
• W2100095341 hasConcept C159467904 @default.

• next