Abstract
The structural, elastic, and electronic properties of NiAl alloyed with rare earth elements Pr, Pm, Sm, and Eu are investigated by using density functional theory (DFT). The study suggests that Pr, Pm, Sm, and Eu all tend to be substituted for an Al site. Ni8Al7Pm possesses the largest ductility. Only the hardness and ductility of Ni8Al7Eu are enhanced simultaneously. The covalency strength of the Ni—Al bond in Ni8Al7Pm is higher than that in Ni8Al7Eu. The covalency strength of an Al—Al bond and that of a Ni—Ni bond in Ni8Al7Eu are higher than that in Ni8Al7Pm. The Ni—Pm bond and the Ni—Eu bond are covalent, and the covalency strength of the Ni—Pm bond is greater. The Al—Pm bond and the Al—Eu bond show great covalency strength and ionicity, respectively.
Published Version
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