Many-body interatomic U and Al–U potentials

Diffusion behavior in Nickel–Aluminum and Aluminum–Uranium diluted alloys

“…For the Al − U system concerning to the pure elements, we use the potential developed by Zope and Mishin [34] for Al, while for U and the cross term we use the potentials reported in Ref. [35]. In this case, lattice parameters, formation energies and bulk modulus for each intermetallic compound are well reproduced.…”

“…The cross potential in Ref. [35], has been fitted taking into account the available first principles data [36]. We obtain the equilibrium positions of the atoms by relaxing the structure via the conjugate gradients technique.…”

Lattice expansion by intrinsic defects in uranium by molecular dynamics simulation

“…Four years ago, almost at the same time four different U MD potentials were published in the frameworks of COMB [15], EAM [16,17], and a customized type which the creator called long-range (LR) [18]. The COMB potential mainly considered some static and dynamic properties of α-U, and was later expanded to include gaseous O 2 and fluorite-structured UO 2 , thereby becoming the first unified potential for these three systems [19].…”

Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy

“…By using the same technique, Stelly [59] found values close to 1.7 eV, in agreement with values of Smith [60] for high temperatures. In the present work, the energy barriers for the interchange between a neighbor Al atom and the vacancy in αU are calculated for different relative positions (see [33]). Results are given in Table 12 …”