Mg2Si under Pressure: DFT Evolutionary Search Results
2016 ◽
Vol 247
◽
pp. 9-16
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Keyword(s):
Using density function theory (DFT), evolutionary simulations for crystal structure prediction, the most stable compositions of Mg2Si in the pressure range 0–30 GPa were obtained. The DFT results reproduce experimentally observed pressure-induced phase transitions and predict a new high-pressure structure Cmcm (space group 63).
2020 ◽
2008 ◽
Vol 129
(23)
◽
pp. 234105
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2015 ◽
Vol 48
(3)
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pp. 906-908
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Keyword(s):
2018 ◽
Vol 382
(40)
◽
pp. 2959-2964
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Keyword(s):