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- W2005016380 abstract "The bonding and stability of MgSi and AlMgSi compounds relevant to AlMgSi alloys is investigated with the use of (L)APW+(lo) DFT calculations. We show that the $beta$ and $beta''$ phases found in the precipitation sequence are characterised by the presence of covalent bonds between Si-Si nearest neighbour pairs and covalent/ionic bonds between Mg-Si nearest neighbour pairs. We then investigate the stability of two recently discovered precipitate phases, U1 and U2, both containing Al in addition to Mg and Si. We show that both phases are characterised by tightly bound Al-Si networks, made possible by a transfer of charge from the Mg atoms." @default.
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- W2005016380 date "2003-06-19" @default.
- W2005016380 modified "2023-10-01" @default.
- W2005016380 title "Bonding in MgSi and Al-Mg-Si compounds relevant to Al-Mg-Si alloys" @default.
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- W2005016380 doi "https://doi.org/10.1103/physrevb.67.224106" @default.
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