Deformation response of high entropy alloy nanowires
Source abstract
Abstract
This paper reports atomistic simulation studies of tensile and compressive behavior of nanowires of a model quinary high entropy face-centered cubic (FCC) alloy. The simulations employ empirical interatomic potentials and use massively parallel molecular dynamics techniques at the atomistic level to study the deformation mechanisms. The studies consider pristine cylindrical nanowires oriented along various crystallographic directions. The focus is the role that local composition fluctuations in the random alloy plays in the deformation response. The deformation behavior observed for the complex random alloy is compared with a corresponding “average atom” material that has the same average properties but no local compositional fluctuations. In all cases, deformation is governed by dislocations emitted from the free surface. Twinning was also found, depending on the crystallographic orientation and loading mode. We show that for all orientations, the high entropy alloy (HEA) wires show the onset of plasticity at lower stress levels than the average atom material. However, after the onset of plasticity, the HEA presents a higher strength, mostly driven by the fact that the dislocations emitted from the surface do not glide as easily in the random alloy as they do in the average atom material.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: High Entropy Alloys Studies · High-Temperature Coating Behaviors · Metal and Thin Film Mechanics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (78)
Show source-provided references
1. Park HS, Cai W, Espinosa HD, Huang HC (2009) Mechanics of Crystalline Nanowires. Mrs. Bulletin 34:178. https://doi.org/10.1557/mrs2009.4910.1557/mrs2009.49 ↗
2. Froseth AG, Derlet PM, Van Swygenhoven H (2005) Twinning in nanocrystalline fcc metals. Adv Eng Mater 7:16. https://doi.org/10.1002/adem.20040016310.1002/adem.200400163 ↗
3. Hyde B, Espinosa HD, Farkas D (2005) An atomistic investigation of elastic and plastic properties of Au nanowires. Jom 57:62. https://doi.org/10.1007/s11837-005-0118-x10.1007/s11837-005-0118-x ↗
4. Jennings AT, Weinberger CR, Lee SW, Aitken ZH, Meza L, Greer JR (2013) Modeling dislocation nucleation strengths in pristine metallic nanowires under experimental conditions. Acta Mater 61:2244. https://doi.org/10.1016/j.actamat.2012.12.04410.1016/j.actamat.2012.12.044 ↗
5. Jiang JW, Leach AM, Gall K, Park HS, Rabczuk T (2013) A surface stacking fault energy approach to predicting defect nucleation in surface-dominated nanostructures. J Mech Phys Solids 61:1915. https://doi.org/10.1016/j.jmps.2013.04.00810.1016/j.jmps.2013.04.008 ↗
6. Kim H-K, Kim S-H, Ahn J-P, Lee J-C (2018) Deformation criterion for face-centered-cubic metal nanowires. Mater Sci Eng, A 736:431. https://doi.org/10.1016/j.msea.2018.08.10810.1016/j.msea.2018.08.108 ↗
7. Monk J, Farkas D (2007) Tension-compression asymmetry and size effects in nanocrystalline Ni nanowires. Phil Mag 87:2233. https://doi.org/10.1080/1478643070136140410.1080/14786430701361404 ↗
8. Mordehai D, David O, Kositski R (2018) Nucleation-controlled plasticity of metallic nanowires and nanoparticles. Adv Mater. https://doi.org/10.1002/adma.20170671010.1002/adma.201706710 ↗
9. Park HS, Gall K, Zimmerman JA (2006) Deformation of FCC nanowires by twinning and slip. J Mech Phys Solids 54:1862. https://doi.org/10.1016/j.jmps.2006.03.00610.1016/j.jmps.2006.03.006 ↗
10. Roos B, Kapelle B, Richter G, Volkert CA (2014) Surface dislocation nucleation controlled deformation of Au nanowires. Appl Phys Lett. https://doi.org/10.1063/1.490231310.1063/1.4902313 ↗
11. Weinberger CR, Cai W (2012) Plasticity of metal nanowires. J Mater Chem 22:3277. https://doi.org/10.1039/c2jm13682a10.1039/c2jm13682a ↗
12. Rabkin E, Srolovitz DJ (2007) Onset of plasticity in gold nanopillar compression. Nano Lett 7:101. https://doi.org/10.1021/nl062235010.1021/nl0622350 ↗
13. Muskeri S, Choudhuri D, Jannotti PA et al (2020) Ballistic impact response of Al0. 1CoCrFeNi high-entropy alloy. Adv Eng Mater 22:2000124. https://doi.org/10.1002/adem.20200012410.1002/adem.202000124 ↗
14. Muskeri S, Hasannaeimi V, Salloom R, Sadeghilaridjani M, Mukherjee S (2020) Small-scale mechanical behavior of a eutectic high entropy alloy. Sci Rep 10:1. https://doi.org/10.1038/s41598-020-59513-210.1038/s41598-020-59513-2 ↗
15. Zhang Y, Zuo TT, Tang Z et al (2014) Microstructures and properties of high-entropy alloys. Prog Mater Sci 61:1. https://doi.org/10.1016/j.pmatsci.2013.10.00110.1016/j.pmatsci.2013.10.001 ↗
16. Gludovatz B, Hohenwarter A, Catoor D, Chang EH, George EP, Ritchie RO (2014) A fracture-resistant high-entropy alloy for cryogenic applications. Science 345:1153. https://doi.org/10.1126/science.125458110.1126/science.1254581 ↗
17. Gludovatz B, George EP, Ritchie RO (2015) Processing, Microstructure and Mechanical Properties of the CrMnFeCoNi High-Entropy Alloy. Jom 67:2262. https://doi.org/10.1007/s11837-015-1589-z10.1007/s11837-015-1589-z ↗
18. Ding J, Asta M, Ritchie RO (2018) Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from ab initio simulation. Appl Phys Lett 113:111902. https://doi.org/10.1063/1.504521610.1063/1.5045216 ↗
19. Ding J, Yu Q, Asta M, Ritchie RO (2018) Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys. Proc Natl Acad Sci USA 115:8919. https://doi.org/10.1073/pnas.180866011510.1073/pnas.1808660115 ↗
20. Li ZZ, Zhao ST, Ritchie RO, Meyers MA (2019) Mechanical properties of high-entropy alloys with emphasis on face-centered cubic alloys. Prog Mater Sci 102:296. https://doi.org/10.1016/j.pmatsci.2018.12.00310.1016/j.pmatsci.2018.12.003 ↗
21. Miracle DB, Senkov ON (2017) A critical review of high entropy alloys and related concepts. Acta Mater 122:448. https://doi.org/10.1016/j.actamat.2016.08.08110.1016/j.actamat.2016.08.081 ↗
22. Macdonald BE, Fu Z, Zheng B et al (2017) Recent Progress in High Entropy Alloy Research. Jom 69:2024. https://doi.org/10.1007/s11837-017-2484-610.1007/s11837-017-2484-6 ↗
23. Cantor B, Chang I, Knight P, Vincent A (2004) Microstructural development in equiatomic multicomponent alloys. Mater Sci Eng, A 375:213. https://doi.org/10.1016/j.msea.2003.10.25710.1016/j.msea.2003.10.257 ↗
24. Otto F, Yang Y, Bei H, George EP (2013) Relative effects of enthalpy and entropy on the phase stability of equiatomic high-entropy alloys. Acta Mater 61:2628. https://doi.org/10.1016/j.actamat.2013.01.04210.1016/j.actamat.2013.01.042 ↗
25. Basu I, De Hosson JM (2020) High entropy alloys: ready to set sail? Metals 10:194. https://doi.org/10.3390/met1002019410.3390/met10020194 ↗
26. Varvenne C, Luque A, N W., WA Curtin, (2016) Average-atom interatomic potential for random alloys. Physical Review B B 93:104201. https://doi.org/10.1103/PhysRevB.93.10420110.1103/PhysRevB.93.104201 ↗
27. Farkas D, Caro A (2018) Model interatomic potentials and lattice strain in a high-entropy alloy. J Mater Res 33:3218. https://doi.org/10.1557/jmr.2018.24510.1557/jmr.2018.245 ↗
28. Pasianot R, Farkas D (2020) Atomistic modeling of dislocations in a random quinary high-entropy alloy. Comput Mater Sci. https://doi.org/10.1016/j.commatsci.2019.10936610.1016/j.commatsci.2019.109366 ↗
29. Choi W-M, Jo YH, Sohn SS, Lee S, Lee B-J (2018) Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study. Npj Comput Mater 4:1. https://doi.org/10.1038/s41524-017-0060-910.1038/s41524-017-0060-9 ↗
30. Daw MS, Baskes MI (1984) Embedded-atom method - derivation and application to impurities, surfaces, and other defects in metals. Phys Rev B 29:6443. https://doi.org/10.1103/PhysRevB.29.644310.1103/PhysRevB.29.6443 ↗
31. Jian W-R, Xie Z, Xu S, Su Y, Yao X, Beyerlein IJ (2020) Effects of lattice distortion and chemical short-range order on the mechanisms of deformation in medium entropy alloy CoCrNi. Acta Mater 199:352. https://doi.org/10.1016/j.actamat.2020.08.04410.1016/j.actamat.2020.08.044 ↗
32. Xu S, Hwang E, Jian W-R, Su Y, Beyerlein IJ (2020) Atomistic calculations of the generalized stacking fault energies in two refractory multi-principal element alloys. Intermetallics 124:106844. https://doi.org/10.1016/j.intermet.2020.10684410.1016/j.intermet.2020.106844 ↗
33. Guo S, Hu Q, Ng C, Liu CT (2013) More than entropy in high-entropy alloys: Forming solid solutions or amorphous phase. Intermetallics 41:96. https://doi.org/10.1016/j.intermet.2013.05.00210.1016/j.intermet.2013.05.002 ↗
34. Mishin Y, Farkas D, Mehl MJ, Papaconstantopoulos DA (1999) Interatomic potentials for monoatomic metals from experimental data and ab initio calculations. Phys Rev B 59:3393. https://doi.org/10.1103/PhysRevB.59.339310.1103/PhysRevB.59.3393 ↗
35. Farkas D (2020) Grain boundary structure in high-entropy alloys. J Mater Sci 55:9173. https://doi.org/10.1007/s10853-020-04387-y10.1007/s10853-020-04387-y ↗
36. Deluigi O, Pasianot R, Valencia F, Caro A, Farkas D, Bringa E (2021) Simulations of primary damage in a high entropy alloy: probing enhanced radiation resistance. Acta Mater 213:116951. https://doi.org/10.1016/j.actamat.2021.11695110.1016/j.actamat.2021.116951 ↗
37. Liu J (2020) Molecular dynamic study of temperature dependence of mechanical properties and plastic inception of CoCrCuFeNi high-entropy alloy. Phys Lett A 384:126516. https://doi.org/10.1016/j.physleta.2020.12651610.1016/j.physleta.2020.126516 ↗
38. Parrinello M, Rahman A (1981) Polymorphic transitions in single crystals: A new molecular dynamics method. J Appl Phys 52:7182. https://doi.org/10.1063/1.32869310.1063/1.328693 ↗
39. Martyna GJ, Tobias DJ, Klein ML (1994) Constant pressure molecular dynamics algorithms. J Chem Phys 101:4177. https://doi.org/10.1063/1.46746810.1063/1.467468 ↗
40. Shinoda W, Shiga M, Mikami M (2004) Rapid estimation of elastic constants by molecular dynamics simulation under constant stress. Phys Rev B 69:134103. https://doi.org/10.1103/PhysRevB.69.13410310.1103/PhysRevB.69.134103 ↗
41. Schneider T, Stoll E (1978) Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions. Phys Rev B 17:1302. https://doi.org/10.1103/PhysRevB.17.130210.1103/PhysRevB.17.1302 ↗
42. Plimpton S (1995) Fast parallel algorithms for short-range molecular-dynamics. J Comput Phys 117:1. https://doi.org/10.1006/jcph.1995.103910.1006/jcph.1995.1039 ↗
43. Stukowski A (2010) Visualization and analysis of atomistic simulation data with OVITO-the open visualization tool. Model Simul Mater Sc. https://doi.org/10.1088/0965-0393/18/1/01501210.1088/0965-0393/18/1/015012 ↗
44. Stukowski A, Albe K (2010) Extracting dislocations and non-dislocation crystal defects from atomistic simulation data. Model Simul Mater Sc. https://doi.org/10.1088/0965-0393/18/8/08500110.1088/0965-0393/18/8/085001 ↗
45. Honeycutt JD, Andersen HC (1987) Molecular-dynamics study of melting and freezing of small lennard-jones clusters. J Phys Chem-Us 91:4950. https://doi.org/10.1021/j100303a01410.1021/j100303a014 ↗
46. Stukowski A (2012) Structure identification methods for atomistic simulations of crystalline materials. Model Simul Mater Sc. https://doi.org/10.1088/0965-0393/20/4/04502110.1088/0965-0393/20/4/045021 ↗
47. Stukowski A, Bulatov VV, Arsenlis A (2012) Automated identification and indexing of dislocations in crystal interfaces. Model Simul Mater Sc. https://doi.org/10.1088/0965-0393/20/8/08500710.1088/0965-0393/20/8/085007 ↗
48. Van Swygenhoven H, Derlet P, Hasnaoui A (2002) Atomic mechanism for dislocation emission from nanosized grain boundaries. Phys Rev B 66:024101. https://doi.org/10.1103/PhysRevB.66.02410110.1103/PhysRevB.66.024101 ↗
49. Van Swygenhoven H, Spaczer M, Caro A, Farkas D (1999) Competing plastic deformation mechanisms in nanophase metals. Phys Rev B 60:22. https://doi.org/10.1103/PhysRevB.60.2210.1103/PhysRevB.60.22 ↗
50. Van Swygenhoven H, Derlet P, Frøseth A (2006) Nucleation and propagation of dislocations in nanocrystalline fcc metals. Acta Mater 54:1975. https://doi.org/10.1016/j.actamat.2005.12.02610.1016/j.actamat.2005.12.026 ↗
51. Smith L, Farkas D (2018) Connecting interatomic potential characteristics with deformation response in FCC materials. Comput Mater Sci 147:18. https://doi.org/10.1016/j.commatsci.2018.01.05510.1016/j.commatsci.2018.01.055 ↗
52. Stukowski A, Albe K, Farkas D (2010) Nanotwinned fcc metals: Strengthening versus softening mechanisms. Phys Rev B 82:224103. https://doi.org/10.1103/PhysRevB.82.22410310.1103/PhysRevB.82.224103 ↗
53. Nöhring WG, Möller JJ, Xie Z, Bitzek E (2016) Wedge-shaped twins and pseudoelasticity in fcc metallic nanowires under bending. Extreme Mechanics Letters 8:140. https://doi.org/10.1016/j.eml.2016.03.00110.1016/j.eml.2016.03.001 ↗
54. Van Swygenhoven H, Derlet PM, Frøseth A (2004) Stacking fault energies and slip in nanocrystalline metals. Nat Mater 3:399. https://doi.org/10.1038/nmat113610.1038/nmat1136 ↗
55. Zimmerman JA, Gao H, Abraham FF (2000) Generalized stacking fault energies for embedded atom FCC metals. Model Simul Mater Sc 8:103. https://doi.org/10.1088/0965-0393/8/2/30210.1088/0965-0393/8/2/302 ↗
56. Siegel DJ (2005) Generalized stacking fault energies, ductilities, and twinnabilities of Ni and selected Ni alloys. Appl Phys Lett 87:121901. https://doi.org/10.1063/1.205179310.1063/1.2051793 ↗
57. Li W, Fan H, Tang J, Wang Q, Zhang X, El-Awady JA (2019) Effects of alloying on deformation twinning in high entropy alloys. Mater Sci Eng, A 763:138143. https://doi.org/10.1016/j.msea.2019.13814310.1016/j.msea.2019.138143 ↗
58. Deng Y, Tasan CC, Pradeep KG, Springer H, Kostka A, Raabe D (2015) Design of a twinning-induced plasticity high entropy alloy. Acta Mater 94:124. https://doi.org/10.1016/j.actamat.2015.04.01410.1016/j.actamat.2015.04.014 ↗
59. Wang YQ, Liu B, Yan K et al (2018) Probing deformation mechanisms of a FeCoCrNi high-entropy alloy at 293 and 77 K using in situ neutron diffraction. Acta Mater 154:79. https://doi.org/10.1016/j.actamat.2018.05.01310.1016/j.actamat.2018.05.013 ↗
60. Huang S, Huang H, Li W et al (2018) Twinning in metastable high-entropy alloys. Nat Commun 9:1. https://doi.org/10.1038/s41467-018-04780-x10.1038/s41467-018-04780-x ↗
61. Tucker GJ, Foiles SM (2015) Quantifying the influence of twin boundaries on the deformation of nanocrystalline copper using atomistic simulations. Int J Plast 65:191. https://doi.org/10.1016/j.ijplas.2014.09.00610.1016/j.ijplas.2014.09.006 ↗
62. Larsen PM, Schmidt S, Schiøtz J (2016) Robust structural identification via polyhedral template matching. Model Simul Mater Sc 24:055007. https://doi.org/10.1088/0965-0393/24/5/05500710.1088/0965-0393/24/5/055007 ↗
63. Liang H, Upmanyu M, Huang H (2005) Size-dependent elasticity of nanowires: nonlinear effects. Phys Rev B 71:241403. https://doi.org/10.1103/PhysRevB.71.24140310.1103/PhysRevB.71.241403 ↗
64. Diao J, Gall K, Dunn ML (2004) Atomistic simulation of the structure and elastic properties of gold nanowires. J Mech Phys Solids 52:1935. https://doi.org/10.1016/j.jmps.2004.03.00910.1016/j.jmps.2004.03.009 ↗
65. Gall K, Diao J, Dunn ML (2004) The strength of gold nanowires. Nano Lett 4:2431. https://doi.org/10.1021/nl048456s10.1021/nl048456s ↗
66. McDowell MT, Leach AM, Gall K (2008) On the elastic modulus of metallic nanowires. Nano Lett 8:3613. https://doi.org/10.1021/nl801526c10.1021/nl801526c ↗
67. Wu Z, Zhang Y, Jhon M, Greer J, Srolovitz D (2013) Nanostructure and surface effects on yield in Cu nanowires. Acta Mater 61:1831. https://doi.org/10.1016/j.actamat.2012.11.05310.1016/j.actamat.2012.11.053 ↗
68. Diao J, Gall K, Dunn ML, Zimmerman JA (2006) Atomistic simulations of the yielding of gold nanowires. Acta Mater 54:643. https://doi.org/10.1016/j.actamat.2005.10.00810.1016/j.actamat.2005.10.008 ↗
69. Li W, Rao SI, Wang Q, Fan H, Yang J, El-Awady JA (2020) Core structure and mobility of edge dislocations in face-centered-cubic chemically complex NiCoFe and NiCoFeCu equiatomic solid-solution alloys. Materialia 9:2589. https://doi.org/10.1016/j.mtla.2020.10062810.1016/j.mtla.2020.100628 ↗
70. Varvenne C, Leyson GPM, Ghazisaeidi M, Curtin WA (2017) Solute strengthening in random alloys. Acta Mater 124:660. https://doi.org/10.1016/j.actamat.2016.09.04610.1016/j.actamat.2016.09.046 ↗
71. Varvenne C, Curtin WA (2017) Strengthening of high entropy alloys by dilute solute additions: CoCrFeNiAlx and CoCrFeNiMnAlx alloys. Scripta Mater 138:92. https://doi.org/10.1016/j.scriptamat.2017.05.03510.1016/j.scriptamat.2017.05.035 ↗
72. Nohring WG, Curtin WA (2017) Dislocation cross-slip in fcc solid solution alloys. Acta Mater 128:135. https://doi.org/10.1016/j.actamat.2017.02.02710.1016/j.actamat.2017.02.027 ↗
73. Varvenne C, Luque A, Curtin WA (2016) Theory of strengthening in fcc high entropy alloys. Acta Mater 118:164. https://doi.org/10.1016/j.actamat.2016.07.04010.1016/j.actamat.2016.07.040 ↗
74. Meyers MA, Chawla KK (2008) Mechanical behavior of materials. Cambridge University Press10.1017/CBO9780511810947 ↗
75. Ji C, Park HS (2006) Geometric effects on the inelastic deformation of metal nanowires. Appl Phys Lett 89:181916. https://doi.org/10.1063/1.237274810.1063/1.2372748 ↗
76. Cao A, Ma E (2008) Sample shape and temperature strongly influence the yield strength of metallic nanopillars. Acta Mater 56:4816. https://doi.org/10.1016/j.actamat.2008.05.04410.1016/j.actamat.2008.05.044 ↗
77. Ding Q, Zhang Y, Chen X et al (2019) Tuning element distribution, structure and properties by composition in high-entropy alloys. Nature 574:223. https://doi.org/10.1038/s41586-019-1617-110.1038/s41586-019-1617-1 ↗
78. Ding Q, Fu X, Chen D et al (2019) Real-time nanoscale observation of deformation mechanisms in CrCoNi-based medium- to high-entropy alloys at cryogenic temperatures. Mater Today 25:21. https://doi.org/10.1016/j.mattod.2019.03.00110.1016/j.mattod.2019.03.001 ↗