TY - JOUR
T1 - The anisotropy of three-component medium entropy alloys in AlCoCrFeNi system
T2 - First-principle studies
AU - Zhao, Yuhong
AU - Wang, Shuo
AU - Zhang, Bing
AU - Yuan, Ye
AU - Guo, Qingwei
AU - Hou, Hua
N1 - Publisher Copyright:
© 2019 Elsevier Inc.
PY - 2019/8
Y1 - 2019/8
N2 - A theoretical investigation of the anisotropy of face-centered-cubic (FCC) and body-centered (BCC) medium entropy alloys (MEAs) based on the first-principle calculations has been implemented. The electronegativity difference Δχ, mixing enthalpy ΔHmix, range of electronegativity Rχ and total charge transfer have been considered. All elastic anisotropies of the selected MEAs change monotonously with the electronegativity difference Δχ, more specifically, the anisotropy decreases with decreasing electronegativity difference Δχ. A detailed investigation of electronic structure reveals that charges are mainly accumulated around the atom with minimal Pauling electronegativity (χ) and valence electron concentration (VEC), resulting in a high anisotropy of MEAs. For Al-containing MEAs, a substantial number of total charge transfer will lead to a great anisotropy. In addition, the range of electronegativity Rχ can be used to assist in identifying the anisotropy in the localized electron distribution.
AB - A theoretical investigation of the anisotropy of face-centered-cubic (FCC) and body-centered (BCC) medium entropy alloys (MEAs) based on the first-principle calculations has been implemented. The electronegativity difference Δχ, mixing enthalpy ΔHmix, range of electronegativity Rχ and total charge transfer have been considered. All elastic anisotropies of the selected MEAs change monotonously with the electronegativity difference Δχ, more specifically, the anisotropy decreases with decreasing electronegativity difference Δχ. A detailed investigation of electronic structure reveals that charges are mainly accumulated around the atom with minimal Pauling electronegativity (χ) and valence electron concentration (VEC), resulting in a high anisotropy of MEAs. For Al-containing MEAs, a substantial number of total charge transfer will lead to a great anisotropy. In addition, the range of electronegativity Rχ can be used to assist in identifying the anisotropy in the localized electron distribution.
KW - Anisotropy
KW - Electronic properties
KW - Medium entropy alloys
UR - http://www.scopus.com/inward/record.url?scp=85065612577&partnerID=8YFLogxK
U2 - 10.1016/j.jssc.2019.05.003
DO - 10.1016/j.jssc.2019.05.003
M3 - Article
AN - SCOPUS:85065612577
SN - 0022-4596
VL - 276
SP - 232
EP - 237
JO - Journal of Solid State Chemistry
JF - Journal of Solid State Chemistry
ER -