Vacancy Formation in Thermal Equilibrium in Ferromagnetic Iron and Cobalt Studied by the Spin Rotation of Positive Muons

The EU programme for modelling radiation effects in fusion reactor materials: An overview of recent advances and future goals

“…The formation energy of a vacancy in bcc iron (1.95 eV [7] or 2.07 [9]) is the lowest one among all the bcc transition metals [15]. The even lower values of vacancy formation energies in the range between 1.59 and 1.73 eV reported in earlier experiments [16] were likely caused by the presence of carbon. Carbon forms bound complexes with vacancies, and the binding energy of a V-C complex is of the order of 0.4 eV [14].…”

Heats of formation and stress–strain relationship of Fe–Cr solid solutions from a constructed Fe–Cr potential

“…Adopting the newly developed EAM potential of Fe-Cr, the present MD simulations are performed by means of the widely [12] and experiments [25][26][27][28][29][30].…”

“…The unknown parameters mentioned in the above formulas are determined by fitting the target values of some properties, which in this case are experimental values of cohesive energy (E c ), lattice constant (a), elastic constants (C 11 , C 12 , and C 44 ), bulk modulus (B), and vacancy formation energy (E v f ) of BCC Fe and Cr [25][26][27][28][29][30]. It should be pointed out that the above experimental values of Cr are intentionally selected under its paramagnetic state, as the alloying element of Cr in actual steels is usually above its Neel temperature of 311 K [31].…”

“…Consequently, table 1 lists the obtained EAM parameters of the Fe-Fe and Cr-Cr potentials after the fitting process, and table 2 displays the cohesive energy (E c ), lattice constant (a), elastic constants (C 11 , C 12 , and C 44 ), bulk modulus (B), and vacancy formation energy (E v f ) of BCC Fe and Cr derived from the constructed potentials and experiments [25][26][27][28][29][30]. It can be seen from table 2 that these properties calculated from the present potentials are more consistent with the experimental values than those from the potential by Bonny et al [12].…”