First-principles solubilities of alkali and alkaline-earth metals in Mg-B alloys

Physical Review B - Condensed Matter and Materials Physics

Volumn 79, Issue 13, 2009, Pages

  Chepulskii, Roman V ^a   Curtarolo, Stefano ^a  

^a Duke University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 65149094476     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.134203     Document Type: Article

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65. As shown in Sec. 5, the low-solubility formation energy E sol (s) (Na) =1.53 eV rather than true formation energy E Na (s) =1.67 is more accurate for corresponding solubility characterization when the system is miscible. The 0.14 eV difference between E Na (s) and E sol (s) (Na) suggests that the effect of other ground state (MgB4, see Fig. 2) on the formation energy and subsequently on the solubility is not negligible.