Influence of magnetic properties on elemental vacancy migration energy in Fe49.5Mn29.4Co10.1Cr10.1C0.9 high-entropy alloy
Source abstract
Abstract
Randomly mixing ferromagnetic (FM) and antiferromagnetic (AFM) elements in high-entropy alloys (HEAs) can create fluctuating local magnetic moments that influence the energetics of point defects. In this study, we employed first-principles calculations to investigate the influence of magnetic properties on vacancy migration energy in Fe49.5Mn29.4Co10.1Cr10.1C0.9, alongside equiatomic NiCoFeCrMn alloy. By examining structures with paramagnetism, ferromagnetism, and no spin polarization, our study reveals significant impacts of magnetic interactions on vacancy migration barriers, potentially altering the sequence of elemental migration energies if overlooked. In Fe49.5Mn29.4Co10.1Cr10.1C0.9, the order of vacancy migration barriers is Co > Fe > Mn > Cr across all magnetic states, suggesting the dominant roles of atomic properties and inherent chemical bonding. Conversely, the NiCoFeCrMn HEA exhibits a pronounced magnetic state-dependent elemental migration energy order, indicating that magnetic interactions significantly influence vacancy migration behavior in this alloy. In addition, while FM elements generally exhibit higher migration barriers, AFM elements display lower barriers in the investigated Cantor alloys, with notable variations between the studied compositions. These findings underscore the critical role of magnetism in accurate migration energy calculations, which is important for studying chemically biased diffusion and radiation-induced segregation in HEAs.
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Research context
OpenAlex topics: High Entropy Alloys Studies · High-Temperature Coating Behaviors · Additive Manufacturing Materials and Processes
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Nuclear Science and Technology, Xi’an Jiaotong University 1 , Xi’an 710049, People’s Republic of China
Department of Science Laboratory Technology, Binyaminu Usman Polytechnic 2 , Hadejia 731101, Nigeria
College of Nuclear Equipment and Nuclear Engineering, Yantai University 3 , Yantai 264005, China
State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Science 4 , Beijing 100190, China
Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences 5 , Beijing 100049, China
Guangdong Aerospace Research Academy 6 , Guangzhou 511458, China
State Key Laboratory of Multiphase Flow in Power Engineering, Xi’an Jiaotong University 7 , Xi’an 710049, China
Funding
National Natural Science Foundation of China · China Postdoctoral Science Foundation · Fundamental Research Funds for the Central Universities · LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences · Innovative Scientific Program of China National Nuclear Corporation
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