Properties of valuable new intermetallics: Brewer–Engel model applied to the bonding of transition metal dialuminides

Density-functional study of bcc Pu–U, Pu–Np, Pu–Am, and Pu–Cm alloys

“…[32] in order to explain the experimental liquidus and solidus in the Pu-U system. If this contribution is not taken into account, the Brewer valence bond model [33], used in Ref. [32], fails to describe the solid-liquid equilibrium in this system.…”

“…This is different from the spin configuration used in the EMTO calculations. with the CALPHAD assessment [32], which is purely (no input from experimental data) based on the Brewer valence bond model [33]. Notice that the heat of formation calculated with both FR-EMTO-CPA and FPLMTO-SQS methods shows an identical asymmetry with respect to the equiatomic composition.…”

Density-functional study of bcc U–Mo, Np–Mo, Pu–Mo, and Am–Mo alloys

“…Thus, in the present study we report results of ab initio calculations for bcc-based ( ) X-Mo (X = Np, Pu, Am) alloys. We believe that our results are essential because experimental data on these alloys are lacking and theoretical phase diagrams, available for Np-Mo [15], Pu-Mo [16], and Am-Mo [17] alloys, are based on the simple Brewer valence bond model [18] with no input from experimental data. Similar to the Am-Zr system, a lack of experimental thermodynamics data prevents us for performing a CALPHAD comparison for X-Mo (X = Np, Pu, Am) alloys.…”