TY - JOUR
T1 - Alloying effects and site occupancies of Re in the C14 Cr-based Laves phases
T2 - a first-principles study
AU - Zhang, Youjian
AU - Zhang, Jianxin
AU - Li, Pan
AU - Jin, Huixin
AU - Zhang, Wenyang
AU - Ma, Shiyu
N1 - Funding Information:
This work was supported by the National Natural Science Foundation of China [grant number 51771102]; [grant number 51271097]; [grant number 51471098].
Publisher Copyright:
© 2018, © 2018 Informa UK Limited, trading as Taylor & Francis Group.
PY - 2018/11/12
Y1 - 2018/11/12
N2 - First-principles calculations based upon the density functional theory have been carried out to investigate the alloying effects and site occupancies of Re in the C14 XCr2 (X = Nb, Ta, Ti, Zr, Hf) Laves phases. The calculated results indicate that Re tends to facilitate and participate in the formation of the Laves phases, generating X8Cr15Re accordingly. The partial density of states and charge density difference were analysed to reflect the bonding characteristics. For X8Cr15Re, the bonding between the doped Re and its nearest neighbour Cr atoms all show covalent characteristics, which contribute to the phase stability. The substitution of Re on X sites is energetically unfavourable due to the weak bonding between Re and its nearest neighbour X atoms.
AB - First-principles calculations based upon the density functional theory have been carried out to investigate the alloying effects and site occupancies of Re in the C14 XCr2 (X = Nb, Ta, Ti, Zr, Hf) Laves phases. The calculated results indicate that Re tends to facilitate and participate in the formation of the Laves phases, generating X8Cr15Re accordingly. The partial density of states and charge density difference were analysed to reflect the bonding characteristics. For X8Cr15Re, the bonding between the doped Re and its nearest neighbour Cr atoms all show covalent characteristics, which contribute to the phase stability. The substitution of Re on X sites is energetically unfavourable due to the weak bonding between Re and its nearest neighbour X atoms.
KW - bonding characteristics
KW - First principles
KW - Laves phase
KW - site occupancy
KW - stability
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U2 - 10.1080/14786435.2018.1510189
DO - 10.1080/14786435.2018.1510189
M3 - Article
AN - SCOPUS:85052100376
SN - 1478-6435
VL - 98
SP - 2879
EP - 2895
JO - Philosophical Magazine
JF - Philosophical Magazine
IS - 32
ER -