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[(a)–(c)] Boron-rich structures: iron and boron are shown as large cyan and small black spheres, respectively. (d) Atomic volume as a function of pressure. (e) Relative enthalpy of and candidate phases with respect to the tie-line. (f) Relative Gibbs energy [with vibrational contributions included using PHON (Ref. 25)] of with respect to at 0 K with and without zero point energy (ZPE) and at 1000 K.
(a) Relative stability of the pseudobinary compound. (b) Total and projected DOS for lowest enthalpy compounds.
Calculated bulk , shear , and Young moduli and Poisson ratio for known and predicted Fe–B phases. is added for comparison.
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