Study on Vacancy Defect Formation of FeCrNiAl High-entropy Alloys Based on First-principles
The vacancy defect formation behavior of FeCrNiAl high-entropy alloys with different structures was studied by first-principles method.In order to ensure the uniformity of the neighbor distribution in the atomic environment,the body center cubic and face center cubic crystal models of FeCrNiAl high-entropy alloys were constructed by using the supercell quenched structure method.The calculation results showed that the distortion energy of FeCrNiAl high-entropy alloys with face center cubic structure after structural relaxation was higher than that of body center cubic structure,and the vacancy formation energy was also significantly higher than that of body center cubic structure,indicating that it was more difficult for face center cubic structure to form vacancy defects.The research results showed that FeCrNiAl high-entropy alloys with face center cubic structure had better radiation resistance properties,which provided a guiding idea for designing high-entropy alloys with excellent radiation resistance properties.
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维普
