Tensile behavior and microstructural evolution of TiMoZrV HEAs: a molecular dynamics study
Tóm tắt
Crystallographic models of TiZrVMo HEAs were established here for six distinct grain sizes ranging from 7.4 to 23.5 nm. A consistent rise in tensile stress maxima is observed with diminishing grain size. Remarkably, the TiZrVMo composition demonstrates its optimal performance at a grain size of 12.4 nm. During tensile processes, TiZrVMo displays pronounced atomic plane slip and an increase in intra-grain dislocations, indicating significant plastic deformation. Conversely, TiZrV3Mo exhibits limited slip and localized stress, signifying a lower degree of plasticity. This research unveils the intricate interplay of grain boundary phenomena, dislocation behavior, and atomic plane slip, thereby shedding light on the mechanical properties of HEAs.
Tài liệu tham khảo
Z.M. Jiao, Z.H. Wang, R.F. Wu, J.W. Qiao, Strain rate sensitivity of nanoindentation creep in an AlCoCrFeNi high-entropy alloy. Appl. Phys. A 122, 794 (2016)
M. Yang, L. Shao, J. Duan, X. Chen, B. Tang, Correlation between mechanical properties and valence electron concentration for NbTiZrM (M = Hf, Ta, W) refractory high entropy alloys: an ab initio study. Appl. Phys. A 127, 341 (2021)
J. Xiong, D. Wang, Y. Cai, P. Zhao, Z. Luo, Effect of high-temperature heat treatment on microstructure and properties of FeMnCrNiCo+20 wt.%TiC high-entropy alloy coating. Appl. Phys. A 128, 267 (2022)
J. Byggmästar, K. Nordlund, F. Djurabekova, Modeling refractory high-entropy alloys with efficient machine-learned interatomic potentials: defects and segregation. Phys. Rev. B 104, 104101 (2021)
I. Toda-Caraballo, J.S. Wróbel, D. Nguyen-Manh, P. Pérez, P.E.J. Rivera-Díaz-del-Castillo, Simulation and modeling in high entropy alloys. JOM-US. 69, 2137–2149 (2017)
C. Chen, Y. Guo, R. Gao, K. Guo, M. Chang, Y. Han et al., Influencing mechanism of trace elements on quasi-static ignition of TiZrHf-based high-entropy alloys. Mater. Sci. Tech. 38, 1230–1238 (2022)
N.D. Stepanov, N.Y. Yurchenko, D.G. Shaysultanov, G.A. Salishchev, M.A. Tikhonovsky, Effect of Al on structure and mechanical properties of AlxNbTiVZr (x = 0, 0.5, 1, 1.5) high entropy alloys. Mater. Sci. Tech. 31, 1184–1193 (2015)
D. Haoyan, L.J. Santodonato, T. Zhi, E. Takeshi, L.K. Peter, Local structures of high-entropy alloys (HEAs) on atomic scales: an overview. JOM-US. 67, 2321–2325 (2015)
J.M. Sosa, J.K. Jensen, D.E. Huber, G.B. Viswanathan, M.A. Gibson, H.L. Fraser, Three-dimensional characterisation of the microstructure of an high entropy alloy using STEM/HAADF tomography. Mater. Sci. Tech. 31, 1250–1258 (2015)
X. Zhou, S. He, J. Marian, Cross-kinks control screw dislocation strength in equiatomic bcc refractory alloys. Acta Mater. 211, 116875 (2021)
S. Yin, Y. Zuo, A. Abu-Odeh, H. Zheng, X. Li, J. Ding et al., Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order. Nat. Commun. 12, 4873 (2021)
G. Potnis, D. Goswami, J. Das, Twinning mediated plasticity in high entropy CoCr1.3FeNi0.7MnNb (x = 0.3, 0.367, 0.4) ultrafine lamellar eutectic by tuning stacking fault energy. Scripta Mater. 227, 115271 (2023)
D. Wu, S. Shuang, Y. Liang, X. Tian, G. Kang, X. Zhang, Interactions between screw dislocation and twin boundary in high-entropy alloy: a molecular dynamic study. Comp. Mater. Sci. 213, 111626 (2022)
J. Liu, Molecular dynamic study of temperature dependence of mechanical properties and plastic inception of CoCrCuFeNi high-entropy alloy. Phys. Lett. a. 384, 126516 (2020)
B. Mortazavi, M. Silani, E.V. Podryabinkin, T. Rabczuk, X. Zhuang, A.V. Shapeev, First-principles multiscale modeling of mechanical properties in graphene/borophene heterostructures empowered by machine-learning interatomic potentials. Adv. Mater. 33, 2102807 (2021)
H. Talebi, M. Silani, S.P.A. Bordas, P. Kerfriden, T. Rabczuk, A computational library for multiscale modeling of material failure. Comput. Mech. 53, 1221–1237 (2014)
B. Chen, J. Sun, L. Zhuo, T. Yan, B. Sun, M. Zhan, An atomistic study of the newly-developed single-phase refractory high entropy alloy of TiZrVMo: defect accumulation and evolution under tensile deformation. Mater. Lett. 333, 133664 (2023)
A.P. Thompson, H.M. Aktulga, R. Berger, D.S. Bolintineanu, W.M. Brown, P.S. Crozier et al., LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comput. Phys. Commun. 271, 108171 (2022)
P. Hirel, Atomsk: A tool for manipulating and converting atomic data files. Comput. Phys. Commun. 197, 212–219 (2015)
T. Zheng, J. Lv, Y. Wu, H. Wu, S. Liu, J. Tang et al., Effects of stacking fault energy on the deformation behavior of CoNiCrFeMn high-entropy alloys: a molecular dynamics study. Appl. Phys. Lett. 119, 201907 (2021)
K. Chen, T. Wei, G. Li, M. Chen, Y. Chen, S. Chang et al., Mechanical properties and deformation mechanisms in CoCrFeMnNi high entropy alloys: a molecular dynamics study. Mater. Chem. Phys. 271, 124912 (2021)
R. Liu, J. Tang, J. Jiang, X. Li, Y. Wei, Stacking fault induced hardening and grain size effect in nanocrystalline CoNiCrFeMn high-entropy alloy. Extreme Mech. Lett. 56, 101875 (2022)
Z. Song, Y. Lin, P. Wang, Q. Li, Dynamic evolution of edge dislocation and its effect on bcc-hcp martensitic transformation in dual-phase high-entropy alloy. Vacuum 194, 110581 (2021)
T. Gao, H. Song, B. Wang, Y. Gao, Y. Liu, Q. Xie et al., Molecular dynamics simulations of tensile response for FeNiCrCoCu high-entropy alloy with voids. Int. J. Mech. Sci. 237, 107800 (2023)
R.N. Li, H.Y. Song, M.R. An, M.X. Xiao, Atomic-scale insight into mechanical properties and deformation behavior of crystalline/amorphous dual-phase high entropy alloys. Phys. Lett. A 446, 128272 (2022)
X. Yang, J. Zhang, S. Sagar, T. Dube, B. Kim, Y. Jung et al., Molecular dynamics modeling of mechanical and tribological properties of additively manufactured AlCoCrFe high entropy alloy coating on aluminum substrate. Mater. Chem. Phys. 263, 124341 (2021)