Geometries, electronic structures, mechanical properties and stabilities of Fe128Hen and Fe127VacHen: An uniaxial compression effect

Abstract

Owning to the factors of external mechanical loads and high heat flux deposition, various degrees of strain or stress are inevitably introduced into the structural materials of nuclear fusion reactors. The uniaxial compression effects on the geometries, electronic structures, mechanical properties, and stabilities of Fe128Hen and Fe127VacHen were studied by first-principles calculations in this work. The results show that the lattice suffers from a noticeable inclination or disorder as the strain reaches 15%. The maximum stress of the stress–strain curves implied that the mechanical characteristics decay considerably as the number of He atoms increases, but the presence of a vacancy mitigated this effect. Compressive strain decreases the stability of Fe atom in the perfect pure Fe system, but it slightly elevates the monovacancy formation energy from Fe128He3 onward. According to the binding energy of He-He, compressive strain enhanced the aggregation of He. The migration barriers of an interstitial He atom exhibit anisotropy under uniaxial compressive strain, which was explained by the variations of the surrounding architectures.