Progress in the thermodynamic modelling of the O–U–Zr ternary system

Ab Initio Enhanced calphad Modeling of Actinide-Rich Nuclear Fuels

“…DFT is at U eff =0 eV while DFT+U is at U eff > 0 eV. CALPHAD models are from Xiong et al [6], Kurata [42], and Chevalier et al [43]. See Error!…”

“…Enthalpy of mixing for γ(U,Zr). DFT results are from Landa et al 's noSOC calculations [39]; CALPAHD models are from Xiong et al [6], Kurata[42] and Chevalier et al [43]. U eff used for DFT+U is given in parentheses in the legend.…”

“…Experimental cohesive energy of αU is from Ref. [52]; CALPHAD models are from Xiong et al [6], Kurata [42], and Chevalier et al [43] which all use the same SGTE data for pure elements [53] and give the same enthalpy of formation for βU and γU. ........................... 12 Figure 3.…”

“…Only the occupied part between -4. [82,[85][86][87][88][89][90][91][92][93][94] and thermodynamic descriptions [77,79], (b) and (c) are magnified parts of (a). ........... 36 Figure 14.…”

“…Experimental enthalpy of formation for δ(U,Zr) -0.04±0.11 eV/atom is from Nagarajan et al [44]; the very large error bar is not plotted in c). CALPHAD models are from Xiong et al [6], Kurata[42], and Chevalier et al [43] Figure 4. RMS of enthalpy differences between Ab initio and CALPHAD for all solid phases of U metal and U-Zr alloy except αU and γ(U,Zr).…”