Molecular Dynamic Simulations of Deformation Mechanisms for FeMnCoCrNi High-Entropy Alloy Bicrystal Micropillars
Received date: 2021-11-29
Revised date: 2022-02-28
Online published: 2022-06-13
Supported by
National Natural Science Foundation of China(51922026);Fundamental Research Funds for the Central Universities(N2002005);Fundamental Research Funds for the Central Universities(N2007011);Programme of Introducing Talents of Dis-pline to Universities(B20029)
High-entropy alloys (HEAs) have attracted considerable research attention in the material field because of their outstanding mechanical properties. For metallic materials, grain boundary plays a crucial role in the mechanical behavior and plastic deformation mechanisms. To show the effect of grain boundary on deformation mechanisms in HEAs, the mechanical behavior and evolution of deformation systems in the equiatomic FeMnCoCrNi HEA bicrystals with various orientation combinations during uniaxial tension are investigated using molecular dynamic simulations, and the effect of the orientation relationship between the grain boundary and tensile direction on mechanical behavior is demonstrated. The findings reveal that for all models studied, dislocations nucleate preferentially at the grain boundary and slip into the grains on both sides. Grain boundaries are widened and curved during deformation. Necking tends to occur at the grain boundary when the grain boundary is perpendicular to the tensile direction, which decreases flow stress with increasing loading. For the model with a grain boundary parallel to the deformation direction, the model's flow stress remains at a level above 1 GPa during the whole plastic deformation. The bicrystal with a combination of [111] and [110] orientations shows the most significant fluctuation of flow stress and the highest work hardening ability compared with other models. The decrease in stress with deformation is due to the slip of numerous dislocations, while the high strain hardening ability is caused by the formation of ε-martensite, stacking faults, and twins. Furthermore, the deformation behavior of FeMnCoCrNi, FeCuCoCrNi HEAs, and pure Cu are compared. Compared with Cu, the larger lattice distortion in FeMnCoCrNi and FeCuCoCrNi HEAs makes the grain boundaries coarser, which makes dislocations easy to nucleate under loading, and the formation of ε-martensite is the most outstanding in FeMnCoCrNi HEA with a lower stacking fault energy. The results of this study can guide the design of microstructures and orientations in high-performance HEAs with micron- and nanoscaled grains.
ZHANG Haifeng , YAN Haile , FANG Feng , JIA Nan . Molecular Dynamic Simulations of Deformation Mechanisms for FeMnCoCrNi High-Entropy Alloy Bicrystal Micropillars[J]. Acta Metall Sin, 2023 , 59(8) : 1051 -1064 . DOI: 10.11900/0412.1961.2021.00517
| 1 | Yeh J W, Chen S K, Lin S J, et al. Nanostructured high-entropy alloys with multiple principal elements: Novel alloy design concepts and outcomes [J]. Adv. Eng. Mater., 2004, 6: 299 |
| 2 | Schuh B, Mendez-Martin F, V?lker B, et al. Mechanical properties, microstructure and thermal stability of a nanocrystalline CoCrFeMnNi high-entropy alloy after severe plastic deformation [J]. Acta Mater., 2015, 96: 258 |
| 3 | Huang T D, Wu S Y, Jiang H, et al. Effect of Ti content on microstructure and properties of Ti x ZrVNb refractory high-entropy alloys [J]. Int. J. Miner. Metall. Mater., 2020, 27: 1318 |
| 4 | Gludovatz B, Hohenwarter A, Catoor D, et al. A fracture-resistant high-entropy alloy for cryogenic applications [J]. Science, 2014, 345: 1153 |
| 5 | Chuang M H, Tsai M H, Wang W R, et al. Microstructure and wear behavior of Al x Co1.5CrFeNi1.5Ti y high-entropy alloys [J]. Acta Mater., 2011, 59: 6308 |
| 6 | Shuang S, Ding Z Y, Chung D, et al. Corrosion resistant nanostructured eutectic high entropy alloy [J]. Corros. Sci., 2020, 164: 108315 |
| 7 | Li Z M, Pradeep K G, Deng Y, et al. Metastable high-entropy dual-phase alloys overcome the strength-ductility trade-off [J]. Nature, 2016, 534: 227 |
| 8 | He Z F, Jia N, Yan H L, et al. Multi-heterostructure and mechanical properties of N-doped FeMnCoCr high entropy alloy [J]. Int. J. Plast., 2021, 139: 102965 |
| 9 | Lei Z F, Liu X J, Wu Y, et al. Enhanced strength and ductility in a high-entropy alloy via ordered oxygen complexes [J]. Nature, 2018, 563: 546 |
| 10 | Yeh J W. Alloy design strategies and future trends in high-entropy alloys [J]. JOM, 2013, 65: 1759 |
| 11 | Yang Y, He Q F. Lattice distortion in high-entropy alloys [J]. Acta Metall. Sin., 2021, 57: 385 |
| 杨 勇, 赫全锋. 高熵合金中的晶格畸变 [J]. 金属学报, 2021, 57: 385 | |
| 12 | Miracle D B, Senkov O N. A critical review of high entropy alloys and related concepts [J]. Acta Mater., 2017, 122: 448 |
| 13 | Zhang R P, Zhao S T, Ding J, et al. Short-range order and its impact on the CrCoNi medium-entropy alloy [J]. Nature, 2020, 581: 283 |
| 14 | Li Q J, Sheng H, Ma E. Strengthening in multi-principal element alloys with local-chemical-order roughened dislocation pathways [J]. Nat. Commun., 2019, 10: 3563 |
| 15 | Sohn S S, Kwiatkowski da Silva A, Ikeda Y, et al. Ultrastrong medium-entropy single-phase alloys designed via severe lattice distortion [J]. Adv. Mater., 2019, 31: 1807142 |
| 16 | Fang W, Yu H Y, Chang R B, et al. Microstructure and mechanical properties of Cr-rich Co-Cr-Fe-Ni high entropy alloys designed by valence electron concentration [J]. Mater. Chem. Phys., 2019, 238: 121897 |
| 17 | He Z F, Jia N, Wang H W, et al. Synergy effect of multi-strengthening mechanisms in FeMnCoCrN HEA at cryogenic temperature [J]. J. Mater. Sci. Technol., 2021, 86: 158 |
| 18 | Wang H W, He Z F, Jia N. Microstructure and mechanical properties of a FeMnCoCr high-entropy alloy with heterogeneous structure [J]. Acta Metall. Sin., 2021, 57: 632 |
| 王洪伟, 何竹风, 贾 楠. 非均匀组织FeMnCoCr高熵合金的微观结构和力学性能 [J]. 金属学报, 2021, 57: 632 | |
| 19 | He Z F, Jia N, Ma D, et al. Joint contribution of transformation and twinning to the high strength-ductility combination of a FeMnCoCr high entropy alloy at cryogenic temperatures [J]. Mater. Sci. Eng., 2019, A759: 437 |
| 20 | Li L L, Li Z M, Kwiatkowski da Silva A, et al. Segregation-driven grain boundary spinodal decomposition as a pathway for phase nucleation in a high-entropy alloy [J]. Acta Mater., 2019, 178: 1 |
| 21 | Zhang H F, Yan H L, Yu H, et al. The effect of Co and Cr substitutions for Ni on mechanical properties and plastic deformation mechanism of FeMnCoCrNi high entropy alloys [J]. J. Mater. Sci. Technol., 2020, 48: 146 |
| 22 | Zhang H F, Yan H L, Fang F, et al. Reverse transformation in [110]-oriented face-centered-cubic single crystals studied by atomic simulations [J]. Acta Metall. Sin. (Engl. Lett.), 2022, 35: 1631 |
| 23 | Farkas D, Caro A. Model interatomic potentials and lattice strain in a high-entropy alloy [J]. J. Mater. Res., 2018, 33: 3218 |
| 24 | Li Z M, Tasan C C, Springer H, et al. Interstitial atoms enable joint twinning and transformation induced plasticity in strong and ductile high-entropy alloys [J]. Sci. Rep., 2017, 7: 40704 |
| 25 | Zhang H F, Yan H L, Fang F, et al. Orientation-dependent mechanical responses and plastic deformation mechanisms of FeMnCoCrNi high-entropy alloy: A molecular dynamics study [J]. Acta Metall. Sin. (Engl. Lett.), 2021, 34: 1511 |
| 26 | Lu K. Stabilizing nanostructures in metals using grain and twin boundary architectures [J]. Nat. Rev. Mater., 2016, 1: 16019 |
| 27 | Misra A, Thilly L, Editors G. Structural metals at extremes [J]. MRS Bull., 2010, 35: 965 |
| 28 | Kumar K S, van Swygenhoven H, Suresh S. Mechanical behavior of nanocrystalline metals and alloys [J]. Acta Mater., 2003, 51: 5743 |
| 29 | Yuasa M, Nakazawa T, Mabuchi M. Atomic simulations of dislocation emission from Cu/Cu and Co/Cu grain boundaries [J]. Mater. Sci. Eng., 2010, A528: 260 |
| 30 | Yuasa M, Nakazawa T, Mabuchi M. Atomic simulation of grain boundary sliding in Co/Cu two-phase bicrystals [J]. Mater. Sci. Eng., 2010, A527: 2629 |
| 31 | Tan F S, Li J, Feng H, et al. Entropy-induced transition on grain-boundary migration in multi-principal element alloys [J]. Scr. Mater., 2021, 194: 113668 |
| 32 | Lee H, Shabani M, Pataky G J, et al. Tensile deformation behavior of twist grain boundaries in CoCrFeMnNi high entropy alloy bicrystals [J]. Sci. Rep., 2021, 11: 428 |
| 33 | Choi W M, Jo Y H, Sohn S S, et al. Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: An atomistic simulation study [J]. npj Comput. Mater., 2018, 4: 1 |
| 34 | Kim Y M, Lee B J. A semi-empirical interatomic potential for the Cu-Ti binary system [J]. Mater. Sci. Eng., 2007, A449-451: 733 |
| 35 | Li W, Lu S, Hu Q M, et al. Generalized stacking fault energies of alloys [J]. J. Phys. Condens. Matter, 2014, 26: 265005 |
| 36 | Plimpton S. Fast parallel algorithms for short-range molecular dynamics [J]. J. Comput. Phys., 1995, 117: 1 |
| 37 | Stukowski A. Sualization and analysis of atomistic simulation data with OVITO—The open visualization tool [J]. Model. Simul. Mater. Sci. Eng., 2010, 18: 015012 |
| 38 | Tsuzuki H, Branicio P S, Rino J P. Structural characterization of deformed crystals by analysis of common atomic neighborhood [J]. Comput. Phys. Commun., 2007, 177: 518 |
| 39 | Stukowski A, Albe K. Extracting dislocations and non-dislocation crystal defects from atomistic simulation data [J]. Model. Simul. Mater. Sci. Eng., 2010, 18: 085001 |
| 40 | Huang S, Li W, Lu S, et al. Temperature dependent stacking fault energy of FeCrCoNiMn high entropy alloy [J]. Scr. Mater., 2015, 108: 44 |
| 41 | Pei Z R. An overview of modeling the stacking faults in lightweight and high-entropy alloys: Theory and application [J]. Mater. Sci. Eng., 2018, A737: 132 |
| 42 | Tong Y, Jin K, Bei H, et al. Local lattice distortion in NiCoCr, FeCoNiCr and FeCoNiCrMn concentrated alloys investigated by synchrotron X-ray diffraction [J]. Mater. Des., 2018, 155: 1 |
/
| 〈 |
|
〉 |
