Abstract:The structural stability and phase transition of magnesium (Mg) containing different amounts of Al under high pressure was studied by means of first-principles total energy calculations. The cohesive energy calculations showed that the hcp and bcc structures of Mg-4.17 at%Al and Mg-8.33 at%Al were of the strong structural stability. The enthalpy for hcp and bcc structures of Mg was dependent upon the Al content. With increasing Al content from 0 to 8.33 at%, the enthalpy for hcp and bcc structures increased mo… Show more
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