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First-Principles Study on Mechanical Properties of B2-NiAl Intermetallic Compound Alloyed by Ce cooperation with Cr
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Affiliation:

Aviation Electromechanical Equipment Maintenance Department,Changsha Aeronautical Vocational and Technical College

Clc Number:

TG146.2

Fund Project:

Hunan Natural Science Fund Science and Education Joint Fund (PROJECT NUMBER: 2017JJ5057)

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    Abstract:

    The effect of alloying concentration x (x=0~2.2%,atom fraction) to several parameters such as Cauchy pressure, Elastic modulus E, the shear modulus G and their ratio G/B0 of B2-NiAl supercells alloyed by Cr and Ce, alone or together, are calculated in the framework of Virtual Crystal Approximation by the first-principles pseudopotential plane-wave method. The shear modulus G and elastic modulus E of B2-NiAl alloy were significantly increased when Cr occupied the Ni atom site in B2-NiAl crystals, while the G and E will be reduced when Ce occupied the Al atom site. With the alloying concentration increased to 2.1%, the ductility of B2-NiAl crystals can be improved with Cr occupied the Al atom site. It is worth emphasizing that the ductility of B2-NiAl crystals was improved more significantly when Ce and Cr replaced Al atom site simultaneously than that alloyed by Ce or Cr alone, especially the alloying concentration x is 2.0%. The electronic density of states shows that Cr atoms or Cr cooperation with Ce atoms all can weaken the hybridization effect of the main bonding peaks of Ni(d)-Ni(d) and decrease the directivity of the main bonding peaks in B2-NiAl crystal. The calculation result herein explains the phenomenon that the room temperature ductility of B2-NiAl alloy is enhanced obviously alloyed by Cr or Cr cooperation with Ce.

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[CHEN Lü,LI Min, LIU Yi Zhong. First-Principles Study on Mechanical Properties of B2-NiAl Intermetallic Compound Alloyed by Ce cooperation with Cr[J]. Rare Metal Materials and Engineering,2020,49(9):3065~3070.]
DOI:10.12442/j. issn.1002-185X.20200022

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History
  • Received:January 09,2020
  • Revised:March 04,2020
  • Adopted:March 05,2020
  • Online: October 15,2020
  • Published: