Elasticity of high-entropy alloys from ab initio theory
High-entropy alloys (HEAs) consisting of multiprincipal elements have demonstrated many interesting structural, physical, and chemical properties for a wide range of applications. This article is a review of the current theoretical research on the elastic parameters of HEAs. The performance of vario...
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| Published in | Journal of materials research Vol. 33; no. 19; pp. 2938 - 2953 |
|---|---|
| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
New York, USA
Cambridge University Press
14.10.2018
Springer International Publishing Springer Nature B.V |
| Subjects | |
| Online Access | Get full text |
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| Abstract | High-entropy alloys (HEAs) consisting of multiprincipal elements have demonstrated many interesting structural, physical, and chemical properties for a wide range of applications. This article is a review of the current theoretical research on the elastic parameters of HEAs. The performance of various ab initio-based computational models (effective medium and supercell approaches) is carefully analyzed. Representative theoretical elastic parameters of different HEAs, including single-crystal elastic constants, polycrystalline elastic moduli, elastic anisotropy, and Debye temperature, are presented and discussed. For comparison, simple mixtures of the elastic moduli of pure elements are calculated and contrasted with the ab initio results. The present work provides a reference for future theoretical investigation of the micromechanical properties of systems based on HEAs. |
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| AbstractList | High-entropy alloys (HEAs) consisting of multiprincipal elements have demonstrated many interesting structural, physical, and chemical properties for a wide range of applications. This article is a review of the current theoretical research on the elastic parameters of HEAs. The performance of various ab initio-based computational models (effective medium and supercell approaches) is carefully analyzed. Representative theoretical elastic parameters of different HEAs, including single-crystal elastic constants, polycrystalline elastic moduli, elastic anisotropy, and Debye temperature, are presented and discussed. For comparison, simple mixtures of the elastic moduli of pure elements are calculated and contrasted with the ab initio results. The present work provides a reference for future theoretical investigation of the micromechanical properties of systems based on HEAs. High-entropy alloys (HEAs) consisting of multiprincipal elements have demonstrated many interesting structural, physical, and chemical properties for a wide range of applications. This article is a review of the current theoretical research on the elastic parameters of HEAs. The performance of various ab initio-based computational models (effective medium and supercell approaches) is carefully analyzed. Representative theoretical elastic parameters of different HEAs, including single-crystal elastic constants, polycrystalline elastic moduli, elastic anisotropy, and Debye temperature, are presented and discussed. For comparison, simple mixtures of the elastic moduli of pure elements are calculated and contrasted with the ab initio results. The present work provides a reference for future theoretical investigation of the micromechanical properties of systems based on HEAs. Copyright |
| Author | Tian, Fuyang Vitos, Levente Huang, Shuo |
| Author_xml | – sequence: 1 givenname: Shuo surname: Huang fullname: Huang, Shuo email: shuoh@kth.se organization: Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-100 44, Sweden – sequence: 2 givenname: Fuyang surname: Tian fullname: Tian, Fuyang organization: †Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China; and Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, University of Science and Technology Beijing, Beijing 100083, China – sequence: 3 givenname: Levente surname: Vitos fullname: Vitos, Levente organization: ‡Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-100 44, Sweden; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Uppsala SE-75120, Sweden; and Wigner Research Centre for Physics, Institute for Solid State Physics and Optics, Budapest H-1525, Hungary |
| BackLink | https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-247132$$DView record from Swedish Publication Index https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-386346$$DView record from Swedish Publication Index |
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167 Otto, Yang, Bei, George 2013; 61 Feng, Qi, Wang 2017; 7 Stepanov, Yurchenko, Skibin, Tikhonovsky, Salishchev 2015; 652 Cao, Ni, Tian, Varga, Vitos 2015; 27 van de Walle, Asta, Ceder 2002; 26 van de Walle 2009; 33 Zhang, Zhou, Lin, Chen, Liaw 2008; 10 Chou, Wang, Yeh, Shih 2010; 52 Perdew, Wang 1992; 45 Perdew, Ruzsinszky, Csonka, Vydrov, Scuseria, Constantin, Zhou, Burke 2008; 100 Senkov, Wilks, Scott, Miracle 2011; 19 Tsai, Wang, Tsai, Shen, Yeh, Gan, Wu 2011; 158 Senkov, Wilks, Miracle, Chuang, Liaw 2010; 18 Connolly, Williams 1983; 27 Takeuchi, Amiya, Wada, Yubuta, Zhang 2014; 66 Feng, Liaw, Gao, Widom 2017; 3 Clark, Segall, Pickard, Hasnip, Probert, Refson, Payne 2005; 220 Gao, Suzuki, Schweiger, Doğan, Hawk, Widom 2013; 25 Gschneidner 1964; 16 Senkov, Senkova, Woodward 2014; 68 Stripp, Kirkwood 1954; 22 Huang, Wu, He, Wang, Liu, An, Wu, Lu 2017; 29 Tong, Chen, Yeh, Lin, Chen, Shun, Chang 2005; 36 Gao, Gao, Hawk, Ouyang, Alman, Widom 2017; 32 Huang, Vida, Molnár, Kádas, Varga, Holmström, Vitos 2015; 107 Otto, Dlouhý, Somsen, Bei, Eggeler, George 2013; 61 Tian, Varga, Chen, Delczeg, Vitos (CR84) 2013; 87 Clark, Segall, Pickard, Hasnip, Probert, Refson, Payne (CR81) 2005; 220 Lucas, Mauger, Muñoz, Xiao, Sheets, Semiatin, Horwath, Turgut (CR90) 2011; 109 Hsu, Wang, Tang, Chen, Yeh (CR43) 2010; 12 Gali, George (CR32) 2013; 39 Otto, Yang, Bei, George (CR17) 2013; 61 Zhao, Qiao, Ma, Gao, Yang, Chen, Zhang (CR24) 2016; 96 Senkov, Scott, Senkova, Miracle, Woodward (CR21) 2011; 509 Wang, Zhang, Qiao, Chen (CR121) 2007; 15 VandeVondele, Krack, Mohamed, Parrinello, Chassaing, Hutter (CR95) 2005; 167 Miracle, Senkov (CR6) 2017; 122 Vitos (CR55) 2007 Hebbache, Zemzemi (CR100) 2004; 70 Stepanov, Yurchenko, Skibin, Tikhonovsky, Salishchev (CR104) 2015; 652 Wang (CR91) 2013; 15 Senkov, Senkova, Miracle, Woodward (CR99) 2013; 565 Huang, Li, Huang, Holmström, Vitos (CR109) 2018; 210 Cantor, Chang, Knight, Vincent (CR2) 2004; 375–377 Huang, Li, Lu, Tian, Shen, Holmström, Vitos (CR47) 2015; 108 Soven (CR59) 1967; 156 Praveen, Murty, Kottada (CR123) 2012; 534 Hill (CR130) 1952; 65 Vida, Varga, Chinh, Molnár, Huang, Vitos (CR107) 2016; 669 Steinle-Neumann, Stixrude, Cohen (CR129) 1999; 60 Kresse, Furthmüller (CR56) 1996; 54 Tian, Wang, Harris, Irving, Zhao, Vitos (CR76) 2017; 114 Huang, Vida, Li, Molnár, Kwon, Holmström, Varga, Varga, Vitos (CR106) 2017; 110 Senkov, Senkova, Woodward (CR42) 2014; 68 Feuerbacher, Heidelmann, Thomas (CR25) 2015; 3 Tong, Chen, Yeh, Lin, Chen, Shun, Tsau, Chang (CR27) 2005; 36 Koželj, Vrtnik, Jelen, Jazbec, Jagličić, Maiti, Feuerbacher, Steurer, Dolinšek (CR38) 2014; 113 Senkov, Wilks, Miracle, Chuang, Liaw (CR19) 2010; 18 Tsai, Yeh (CR5) 2014; 2 Widom (CR97) 2016; 47 Cao, Ni, Tian, Varga, Vitos (CR111) 2015; 27 Zheng, Feng, Wang (CR92) 2018; 142 Zunger, Wei, Ferreira, Bernard (CR66) 1990; 65 Yuan, Wu, Tong, Zhang, Wang, Liu, Ma, Suo, Lu (CR23) 2017; 125 Wei, Ferreira, Bernard, Zunger (CR72) 1990; 42 Zhang, Yang, Liaw (CR93) 2012; 64 Chou, Wang, Yeh, Shih (CR34) 2010; 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| Snippet | High-entropy alloys (HEAs) consisting of multiprincipal elements have demonstrated many interesting structural, physical, and chemical properties for a wide... |
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| SubjectTerms | alloy Alloying Alloys Applied and Technical Physics Approximation Biomaterials Chemical properties Computation theory Computational model Debye temperature Elastic anisotropy Elastic moduli Elastic properties Elasticity Energy Entropy High entropy alloys Inorganic Chemistry Investigations Invited Review Materials Engineering Materials research Materials Science Mechanical properties Metal fatigue Methods Micromechanical property Modulus of elasticity Multiprincipal elements Nanotechnology Organic chemistry Parameters Physical properties Principles salloy Single crystal elastic constants Single crystals Solid solutions Specific heat Temperature Theoretical investigations Theoretical research Theory |
| Title | Elasticity of high-entropy alloys from ab initio theory |
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