The Influence of Substitutional Defects of Transition Metal Elements on the Stability and Thermal Properties of Al at Finite Temperatures: A First-Principles Study
Tuo Ye,
Lan Lin,
Zixiong Ruan
et al.
Abstract:Based on first-principles calculations, the effects of substitutional defects of the 3d–5d transition metal elements TMAl on the stability and thermal conductivity of the aluminum matrix were investigated. The results show that with an increase in the atomic number of TM, the defect-forming energy Ef of TMAl exhibits a periodic change feature, which depends on the valence electron configuration of the TM elements. The thermodynamic property parameters calculated with the Debye theory show that the addition of … Show more
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