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 ...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.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No. 50871035)the Program of Excellent Team at Harbin Institute of Technology,China
文摘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.
