Matches in SemOpenAlex for { <https://semopenalex.org/work/W2049777046> ?p ?o ?g. }
- W2049777046 abstract "Constant-volume quantum molecular dynamics (QMD) simulations of uranium (U) have been carried out over a range of pressures and temperatures that span the experimentally observed solid orthorhombic $ensuremath{alpha}text{-U}$, body-centered-cubic (bcc), and liquid phases, using an ab initio plane-wave pseudopotential method within the generalized gradient approximation of density-functional theory. A robust U pseudopotential has been constructed for these simulations that treats the 14 valence and outer-core electrons per atom necessary to calculate accurate structural and thermodynamic properties up to 100 GPa. Its validity has been checked by comparing low-temperature results with experimental data and all-electron full-potential linear-muffin-tin-orbital calculations of several different uranium solid structures. Calculated QMD energies and pressures for the equation of state of uranium in the solid and liquid phases are given, along with results for the Gruneisen parameter and the specific heat. We also present results for the radial distribution function, bond-angle distribution function, electronic density of states, and liquid diffusion coefficient, as well as evidence for short-range order in the liquid." @default.
- W2049777046 created "2016-06-24" @default.
- W2049777046 creator A5014636172 @default.
- W2049777046 creator A5039759295 @default.
- W2049777046 creator A5044577041 @default.
- W2049777046 date "2008-07-22" @default.
- W2049777046 modified "2023-09-28" @default.
- W2049777046 title "Quantum molecular dynamics simulations of uranium at high pressure and temperature" @default.
- W2049777046 cites W1503451823 @default.
- W2049777046 cites W1522608183 @default.
- W2049777046 cites W1606622418 @default.
- W2049777046 cites W1966426908 @default.
- W2049777046 cites W1975795164 @default.
- W2049777046 cites W1981368803 @default.
- W2049777046 cites W1986492376 @default.
- W2049777046 cites W1990820997 @default.
- W2049777046 cites W1991794210 @default.
- W2049777046 cites W1992077039 @default.
- W2049777046 cites W1994496788 @default.
- W2049777046 cites W1995125403 @default.
- W2049777046 cites W1995185100 @default.
- W2049777046 cites W1997471351 @default.
- W2049777046 cites W1998976299 @default.
- W2049777046 cites W2000030362 @default.
- W2049777046 cites W2000230952 @default.
- W2049777046 cites W2004444677 @default.
- W2049777046 cites W2005506129 @default.
- W2049777046 cites W2005821725 @default.
- W2049777046 cites W2006515576 @default.
- W2049777046 cites W2007395042 @default.
- W2049777046 cites W2007993128 @default.
- W2049777046 cites W2012856056 @default.
- W2049777046 cites W2014881220 @default.
- W2049777046 cites W2015441852 @default.
- W2049777046 cites W2016022549 @default.
- W2049777046 cites W2017119638 @default.
- W2049777046 cites W2017196167 @default.
- W2049777046 cites W2026235964 @default.
- W2049777046 cites W2027348635 @default.
- W2049777046 cites W2029376965 @default.
- W2049777046 cites W2030976617 @default.
- W2049777046 cites W2035169330 @default.
- W2049777046 cites W2036113194 @default.
- W2049777046 cites W2041598223 @default.
- W2049777046 cites W2041638382 @default.
- W2049777046 cites W2042394658 @default.
- W2049777046 cites W2042399214 @default.
- W2049777046 cites W2045596260 @default.
- W2049777046 cites W2047376963 @default.
- W2049777046 cites W2049079467 @default.
- W2049777046 cites W2050729144 @default.
- W2049777046 cites W2051495772 @default.
- W2049777046 cites W2055640329 @default.
- W2049777046 cites W2059217818 @default.
- W2049777046 cites W2061658503 @default.
- W2049777046 cites W2068407616 @default.
- W2049777046 cites W2070806853 @default.
- W2049777046 cites W2076337868 @default.
- W2049777046 cites W2078086786 @default.
- W2049777046 cites W2078944151 @default.
- W2049777046 cites W2084336104 @default.
- W2049777046 cites W2084630316 @default.
- W2049777046 cites W2087126020 @default.
- W2049777046 cites W2088925839 @default.
- W2049777046 cites W2089748429 @default.
- W2049777046 cites W2091325216 @default.
- W2049777046 cites W2094329356 @default.
- W2049777046 cites W2098432400 @default.
- W2049777046 cites W2157680103 @default.
- W2049777046 cites W2230728100 @default.
- W2049777046 cites W223925067 @default.
- W2049777046 cites W2323178299 @default.
- W2049777046 cites W4237532069 @default.
- W2049777046 cites W888081 @default.
- W2049777046 cites W94289840 @default.
- W2049777046 doi "https://doi.org/10.1103/physrevb.78.024116" @default.
- W2049777046 hasPublicationYear "2008" @default.
- W2049777046 type Work @default.
- W2049777046 sameAs 2049777046 @default.
- W2049777046 citedByCount "32" @default.
- W2049777046 countsByYear W20497770462012 @default.
- W2049777046 countsByYear W20497770462013 @default.
- W2049777046 countsByYear W20497770462014 @default.
- W2049777046 countsByYear W20497770462015 @default.
- W2049777046 countsByYear W20497770462016 @default.
- W2049777046 countsByYear W20497770462017 @default.
- W2049777046 countsByYear W20497770462018 @default.
- W2049777046 countsByYear W20497770462020 @default.
- W2049777046 countsByYear W20497770462021 @default.
- W2049777046 countsByYear W20497770462022 @default.
- W2049777046 countsByYear W20497770462023 @default.
- W2049777046 crossrefType "journal-article" @default.
- W2049777046 hasAuthorship W2049777046A5014636172 @default.
- W2049777046 hasAuthorship W2049777046A5039759295 @default.
- W2049777046 hasAuthorship W2049777046A5044577041 @default.
- W2049777046 hasBestOaLocation W20497770462 @default.
- W2049777046 hasConcept C121332964 @default.
- W2049777046 hasConcept C132378524 @default.
- W2049777046 hasConcept C147120987 @default.
- W2049777046 hasConcept C152365726 @default.