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A structural modeling approach to solid solutions based on the similar atomic environment.
- Source :
- Journal of Chemical Physics; 7/21/2020, Vol. 153 Issue 3, p1-13, 13p, 1 Color Photograph, 3 Diagrams, 6 Charts, 4 Graphs
- Publication Year :
- 2020
-
Abstract
- A solid solution is one of the important ways to enhance the structural and functional performance of materials. In this work, we develop a structural modeling approach to solid solutions based on the similar atomic environment (SAE). We propose a similarity function associated with any type of atom cluster to describe quantitatively the configurational deviation from the desired solid-solution structure that is fully disordered or contains short-range order (SRO). In this manner, the structural modeling for solid solutions is transferred to a minimization problem in the configuration space. Moreover, we strive to enhance the practicality of this approach. The approach and implementation are demonstrated by cross validations with the special quasi-random structure method. We apply the SAE method to the typical quinary CoCrFeMnNi high-entropy alloy, continuous binary Ta–W alloy, and ternary CoCrNi medium-entropy alloy with SRO as prototypes. In combination with ab initio calculations, we investigate the structural properties and compare the calculation results with experiments. [ABSTRACT FROM AUTHOR]
- Subjects :
- STRUCTURAL models
BINARY metallic systems
CONFIGURATION space
SOLID solutions
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 153
- Issue :
- 3
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 144685405
- Full Text :
- https://doi.org/10.1063/5.0014094