Bonding in MgSi and AlMgSi Compounds Relevant to AlMgSi Alloys

Details Bonding in MgSi and AlMgSi Compounds Relevant to AlMgSi Alloys Bonding in MgSi and AlMgSi Compounds Relevant to AlMgSi Alloys

2003-02-03

arxiv.org/abs/cond-mat/0302027v1

Physics

Condensed Matter

Materials Science

11 pages, 30 figures, submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.67.224106

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.

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