Journal article
Revealing the Microstates of Body-Centered-Cubic (BCC) Equiatomic High Entropy Alloys
Journal of phase equilibria and diffusion, v 38(4), pp 404-415
01 Aug 2017
Abstract
Attributing to the attractive mechanical properties, e.g., high yield strength and fracture toughness, the atomic and electronic basis for high entropy alloys (HEAs) are under extensive studies. In the present work, the local atomic arrangement of body-centered-cubic (BCC) equiatomic HEAs are revealed by the CN14 cluster-plus-glueatom model and the 32 atoms special quasirandom structures. Moreover, the cluster-plus-glue-atom model is utilized to generate ordered and disordered configurations. The bonding lengths among the same and different alloying elements are comprehensively compared in term of their partial pair correlation function (PCF). According to the specific (well-defined) position of each partial PCF of the BCC structure, the order-disorder/random configurational transitions are revealed by the absence of partial PCF peaks. Here, the WMoTM1TM2 (TM = Ta, Nb, and V) BCC equiatomic refractory HEAs are selected as a case study. Through mixing various groups of alloying elements, the atomic-size differences not only result in the lattice mismatch/distortion but also yield the formation of weak spots. Their bonding-charge density captures the electron redistributions caused by the coupling effect of the lattice distortion and valance electron differences among various elements, which also presents the physical nature of the loosely-bonded weak spots and the tightly-bonded clusters. It is worth mentioning that both the PCF and the negative enthalpy of mixing can be utilized to characterize the clusters or the short range ordering in the HEAs. The microstates revealed by the cluster-plus-glue-atom model are in line with the novel small set of the ordered structures method reported in the literature.
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Details
- Title
- Revealing the Microstates of Body-Centered-Cubic (BCC) Equiatomic High Entropy Alloys
- Creators
- William Yi Wang - Northwestern Polytechnical UniversityJun Wang - Northwestern Polytechnical UniversityDeye Lin - Inst Appl Phys & Computat Math, CAEP Software Ctr High Performance Numer Simulat, Beijing 100088, Peoples R ChinaChengxiong Zou - Northwestern Polytechnical UniversityYidong Wu - University of Science and Technology BeijingYongjie Hu - Pennsylvania State UniversityShun-Li Shang - Pennsylvania State UniversityKristopher A. Darling - DEVCOM Army Research LaboratoryYiguang Wang - Northwestern Polytechnical UniversityXidong Hui - University of Science and Technology BeijingJinshan Li - Northwestern Polytechnical UniversityLaszlo J. Kecskes - DEVCOM Army Research LaboratoryPeter K. Liaw - University of Tennessee at KnoxvilleZi-Kui Liu - Pennsylvania State UniversityUniv. of Illinois at Urbana-Champaign, IL (United States)
- Publication Details
- Journal of phase equilibria and diffusion, v 38(4), pp 404-415
- Publisher
- Springer Nature
- Number of pages
- 12
- Grant note
- Department of Materials Science and Engineering, National Tsing Hua University, Taiwan 1006557 / Division Of Materials Research; National Science Foundation (NSF); NSF - Directorate for Mathematical & Physical Sciences (MPS) DMR-1006557 / United States National Science Foundation; National Science Foundation (NSF) Institute for CyberScience and the clusters at the Northwestern Polytechnical University OCI-0821527; ACI-1053575 / NSF; National Science Foundation (NSF) 51690163; 50871013; 51271018; 51271151; 51571161 / National Natural Science Foundation of China; National Natural Science Foundation of China (NSFC) G2016KY0302 / Fundamental Research Funds for the Central Universities in China Materials Simulation Center at the Northwestern Polytechnical University 2016-Z07 / project of SKL-AMM-USTB W911NF-08-2-0084 / US Army Research Laboratory; United States Department of Defense; US Army Research Laboratory (ARL)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000409078500006
- Scopus ID
- 2-s2.0-85020716222
- Other Identifier
- 991021931768004721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Metallurgy & Metallurgical Engineering