Intrinsic uncertainty on ab initio phase diagram and compound formation energy calculations: BCC Mo-Fe as a test case

Ab initio electronic structure calculations, within the Kohn–Sham scheme of the density functional theory, are often considered reliable and a powerful tool to provide ground state information on intermetallic compounds. More recently, it has been used in multi‐scale intermetallic phase diagram calc...

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Veröffentlicht in:	Physica Status Solidi. B: Basic Solid State Physics 2013-01, Vol.250 (1), p.77-85
Hauptverfasser:	Sodré, Ney, Garcia, Joelson Cott, Assali, Lucy Vitoria Credidio, Gonzales-Ormeño, Pablo Guillermo, Blaha, Peter, Petrilli, Helena Maria, Schön, Cláudio Geraldo
Format:	Artikel
Sprache:	eng
Schlagworte:	Body centered cubic lattice cluster variation method density functional theory Electronic structure Energy of formation iron alloys Mathematical analysis metastability miscibility gap Mo-Fe system Molybdenum Phase diagrams Plane waves
Online-Zugang:	Volltext
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