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- W2011493730 abstract "We have used density functional theory in an orbital-free, implementation to calculate the properties of pure fcc Al, hcp and bcc Mg, and the meta-stable alloy phase β'' (Al3Mg). Five linear-response-based kinetic energy density functionals have been used, one of which has a density-dependent (DD) response kernel. We demonstrate that orbital-free density functional theory (OF-DFT) can produce physically accurate properties for Al–Mg alloys, if the kinetic energy density functional employed has a DD-kernel." @default.
- W2011493730 created "2016-06-24" @default.
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- W2011493730 date "2003-04-04" @default.
- W2011493730 modified "2023-09-27" @default.
- W2011493730 title "Orbital-free density functional theory calculations of the properties of Al, Mg and Al Mg crystalline phases" @default.
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- W2011493730 doi "https://doi.org/10.1088/0965-0393/11/3/307" @default.
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