Atomistic Simulation of High-Density Uranium Fuels

Table 1

LAPW results for the lattice parameter, cohesive energy, and bulk modulus for the bcc phases of U, Al, Si, Mo, and C, the resulting ECT parameters [27] 𝑝, 𝛼, 𝑙, and 𝜆, and the BFS perturbative parameters Δ_AB and Δ_BA.

(a) Single elements parameters

	Lattice parameter (Å)	Cohesive energy (eV)	Bulk modulus (GPa)	ECT parameters
				𝑝	𝛼(^−1)	𝑙()	𝜆()
U	3.45012	5.55175	141.38	12	4.8689	0.31322	0.88015
Al	3.23811	3.44327	69.13	4	1.76396	0.36414	1.02322
Si	3.08731	4.07901	90.93	4	1.85741	0.35390	0.99446
Mo	3.16156	6.66707	260.54	8	3.47728	0.26414	0.74223
C	2.37957	3.62092	180.88	2	1.15350	0.26960	0.75758

(b) BFS parameters Δ_𝐴𝐵 and Δ_𝐵𝐴 (in −1).

A∖B	U	Al	Si	Mo	C
U		−0.01356	−0.04831	−0.04373	−0.024203
Al	0.06420		0.02607	−0.03351	−0.024667
Si	0.05004	−0.00526		−0.04488	−0.025460
Mo	0.15898	0.10065	0.27565		−0.026109
C	−0.07545	−0.04341	−0.04188	−0.03541