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The threshold displacement energies ( E d ) of Fe and Cr atoms in Fe-Cr alloys with Cr contents ranging from 0% to 21% have been obtained with molecular dynamics (MD) method. The values of E d have been calculated along the three high-symmetry crystallographic directions [0 0 1], [0 1 1] and [1 1 1], a slightly 2° tilt from these directions, and a high-index crystallographic directions [1 3 5]. The results showed that [0 1 1] crystallographic direction had the highest E d among the three high-symmetry directions in each Cr content alloy. Fe-9Cr had higher weighted average E d than the other Cr content alloys for both Fe and Cr PKA due to its statistically high E d along the [0 1 1] crystallographic direction up to 44.3 eV. And the statistical analysis on the primary damage configuration demonstrated that 〈1 1 0〉 Fe-Fe dumbbells were the dominant defect structures after relaxation. These data can enrich the database of E d in Fe-Cr alloys and have potential applications in guiding the optimization design of radiation-resistant RAFM steels. [ABSTRACT FROM AUTHOR]

We present an orthogonal tight-binding (TB) potential model for W/Cu binary systems. This model can reasonably predict the electronic structures, elastic properties, and thermodynamics properties of W/Cu systems. Furthermore, by performing the TB Monte Carlo simulations and the TB molecular dynamics simulations, we find that (1) the W(110) surface in the fusion reactor exhibits pre-melting behaviors, (2) W and Cu atoms in a W/Cu binary system prefer to form single element domains, and (3) the interface between a W domain and a Cu domain degrades the transport property of the heat in a W/Cu system significantly. [ABSTRACT FROM AUTHOR]