scholarly journals Local Lattice Distortion in High-Entropy Carbide Ceramics

Metals ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1399
Author(s):  
Huijuan Ge ◽  
Chengfeng Cui ◽  
Hongquan Song ◽  
Fuyang Tian
Keyword(s):  
Single Phase ◽  
Lattice Distortion ◽  
Formation Enthalpy ◽  
Atomic Radius ◽  
Alloying Element ◽  
Local Lattice Distortion ◽  
High Entropy ◽  
Local Lattice ◽  
Binary Carbide ◽  
Carbide Ceramics

Using the ab initio calculations, we study the lattice distortion of HfNbTaTiVC5, HfNbTaTiZrC5 and MoNbTaTiVC5 high-entropy carbide (HEC) ceramics. Results indicate that the Bader atomic radius and charge transfer in HECs is very close to those from binary carbide. The degree of lattice distortion strongly depends on the alloying element. The Bader atomic radius can excellently describe the lattice distortion in HEC. Further, the corresponding atomic radius and formation enthalpy of binary carbides may be indicators to predict the single-phase HECs.

Local Lattice Distortion and Chemical Short Range Order in High Entropy Alloys

2020 ◽  
Author(s):  
Yuan-Yuan Tan ◽  
Ming-Yao Su ◽  
Zhou-Can Xie ◽  
Zhong-Jun Chen ◽  
Yu Gong ◽  
...  
Keyword(s):  
Short Range ◽  
Short Range Order ◽  
Lattice Distortion ◽  
Range Order ◽  
High Entropy Alloys ◽  
Local Lattice Distortion ◽  
High Entropy ◽  
Local Lattice

scholarly journals Lattice Distortion and Phase Stability of Pd-Doped NiCoFeCr Solid-Solution Alloys

Entropy ◽  
2018 ◽  
Vol 20 (12) ◽  
pp. 900 ◽  
Author(s):  
Fuxiang Zhang ◽  
Yang Tong ◽  
Ke Jin ◽  
Hongbin Bei ◽  
William Weber ◽  
...  
Keyword(s):  
Long Range ◽  
Lattice Distortion ◽  
Maximum Pressure ◽  
Local Lattice Distortion ◽  
X Ray ◽  
High Entropy ◽  
Local Lattice ◽  
Pd Doping ◽  
Fcc Phase ◽  
The Stability

In the present study, we have revealed that (NiCoFeCr)100−xPdx (x= 1, 3, 5, 20 atom%) high-entropy alloys (HEAs) have both local- and long-range lattice distortions by utilizing X-ray total scattering, X-ray diffraction, and extended X-ray absorption fine structure methods. The local lattice distortion determined by the lattice constant difference between the local and average structures was found to be proportional to the Pd content. A small amount of Pd-doping (1 atom%) yields long-range lattice distortion, which is demonstrated by a larger (200) lattice plane spacing than the expected value from an average structure, however, the degree of long-range lattice distortion is not sensitive to the Pd concentration. The structural stability of these distorted HEAs under high-pressure was also examined. The experimental results indicate that doping with a small amount of Pd significantly enhances the stability of the fcc phase by increasing the fcc-to-hcp transformation pressure from ~13.0 GPa in NiCoFeCr to 20–26 GPa in the Pd-doped HEAs and NiCoFeCrPd maintains its fcc lattice up to 74 GPa, the maximum pressure that the current experiments have reached.

scholarly journals Evolution of local lattice distortion under irradiation in medium- and high-entropy alloys

Materialia ◽  
2018 ◽  
Vol 2 ◽  
pp. 73-81 ◽  
Author(s):  
Y. Tong ◽  
G. Velisa ◽  
S. Zhao ◽  
W. Guo ◽  
T. Yang ◽  
...  
Keyword(s):  
Lattice Distortion ◽  
High Entropy Alloys ◽  
Local Lattice Distortion ◽  
High Entropy ◽  
Local Lattice

scholarly journals Charge transfer effect on local lattice distortion in a HfNbTiZr high entropy alloy

2021 ◽  
Vol 203 ◽  
pp. 114104
Author(s):  
Fanchao Meng ◽  
Wenyan Zhang ◽  
Zhukun Zhou ◽  
Ruixin Sheng ◽  
Andrew C.-P. Chuang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Lattice Distortion ◽  
Transfer Effect ◽  
High Entropy Alloy ◽  
Local Lattice Distortion ◽  
High Entropy ◽  
Local Lattice

scholarly journals Local lattice distortion in high-entropy alloys

2017 ◽  
Vol 1 (2) ◽  
Author(s):  
Hongquan Song ◽  
Fuyang Tian ◽  
Qing-Miao Hu ◽  
Levente Vitos ◽  
Yandong Wang ◽  
...  
Keyword(s):  
Lattice Distortion ◽  
High Entropy Alloys ◽  
Local Lattice Distortion ◽  
High Entropy ◽  
Local Lattice

scholarly journals Element-resolved local lattice distortion in complex concentrated alloys: An observable signature of electronic effects

2021 ◽  
pp. 117135
Author(s):  
Hyun Seok Oh ◽  
Khorgolkhuu Odbadrakh ◽  
Yuji Ikeda ◽  
Sai Mu ◽  
Fritz Körmann ◽  
...  
Keyword(s):  
Lattice Distortion ◽  
Electronic Effects ◽  
Local Lattice Distortion ◽  
Local Lattice

Theoretical Study of the Local Lattice Distortion at the Trigonal Cr3+ Center in BiI3

2006 ◽  
Vol 61 (1-2) ◽  
pp. 78-82 ◽  
Author(s):  
Shao-Yi Wu ◽  
Xiu-Ying Gao ◽  
Hui-Ning Dong
Keyword(s):  
Lattice Distortion ◽  
Theoretical Study ◽  
Impurity Center ◽  
Cluster Approach ◽  
Pure Crystal ◽  
Local Lattice Distortion ◽  
Trigonal Symmetry ◽  
Local Lattice ◽  
Epr Parameters ◽  
Local Angle

The local lattice distortion at the trigonal Cr3+ center in BiI3 is theoretically studied by the perturbation formulas of the EPR parameters for a 3d3 ion in trigonal symmetry, based on the cluster approach. In these formulas the contributions from the s-orbitals of the ligands, which were often ignored, are taken into account. It is found that the local angle β (between the direction of the impurityligand bonding R and the C3 axis) in the impurity center is smaller than the host angle βH in the pure crystal. The calculated EPR parameters are improved compared to those in absence of the ligand s-orbital contributions. The local lattice distortion obtained in this work is discussed.

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