Grain boundary structure in high-entropy alloys
Source abstract
Abstract
We report atomistic simulation studies of grain boundary structure in a high-entropy FCC alloy. The simulations are based on empirical interatomic potentials and use massively parallel molecular dynamics techniques at the atomistic level to study the local structure. The studies address a series of pure tilt grain boundaries with random misorientations around the [110] crystallographic axis. We study the relaxed structures using various models and visualization techniques, including analyzing the dislocation content of the boundary region. A main focus is the role that the local composition in the random alloy plays in the structure and energy of the boundaries. This is performed by comparing the structures obtained for the complex random alloy with a corresponding “average atom” material that has the same average properties, but no local randomness. The implications for the overall properties of high-entropy alloys are discussed.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: High Entropy Alloys Studies · High-Temperature Coating Behaviors · Additive Manufacturing Materials and Processes
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (47)
Show source-provided references
1. Murty BS, Yeh JW, Ranganathan S (2014) High-Entropy Alloys. Elsevier, Amsterdam, pp 1–204
2. Zhang Y, Zuo TT, Tang Z, Gao MC, Dahmen KA, Liaw PK, Lu ZP (2014) Microstructures and properties of high-entropy alloys. Prog Mater Sci 61:1–9310.1016/j.pmatsci.2013.10.001 ↗
3. Miracle DB, Senkov ON (2017) A critical review of high entropy alloys and related concepts. Acta Mater 122:448–51110.1016/j.actamat.2016.08.081 ↗
4. Macdonald BE, Fu Z, Zheng B, Chen W, Lin Y, Chen F, Zhang L, Ivanisenko J, Zhou Y, Hahn H, Lavernia EJ (2017) Recent progress in high entropy alloy research. JOM 69(10):2024–203110.1007/s11837-017-2484-6 ↗
5. Cantor B, Chang ITH, Knight P, Vincent AJB (2004) Microstructural development in equiatomic multicomponent alloys. Mater Sci Eng A Struct Mater Prop Microstruct Process 375:213–21810.1016/j.msea.2003.10.257 ↗
6. 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(7):2628–263810.1016/j.actamat.2013.01.042 ↗
7. Gludovatz B, Hohenwarter A, Catoor D, Chang EH, George EP, Ritchie RO (2014) A fracture-resistant high-entropy alloy for cryogenic applications. Science 345(6201):1153–115810.1126/science.1254581 ↗
8. Gludovatz B, George EP, Ritchie RO (2015) Processing, Microstructure and mechanical properties of the CrMnFeCoNi high-entropy alloy. JOM 67(10):2262–227010.1007/s11837-015-1589-z ↗
9. 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(11):11190210.1063/1.5045216 ↗
10. 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(36):8919–892410.1073/pnas.1808660115 ↗
11. 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 102:296–34510.1016/j.pmatsci.2018.12.003 ↗
12. Zou Y, Wheeler JM, Ma H, Okle P, Spolenak R (2017) Nanocrystalline high-entropy alloys: a new paradigm in high-temperature strength and stability. Nano Lett 17(3):1569–157410.1021/acs.nanolett.6b04716 ↗
13. Sutton AP, Banks EP, Warwick AR (2015) The five-dimensional parameter space of grain boundaries. Proc R Soc A Math Phys Eng Sci 471:218110.1098/rspa.2015.0442 ↗
14. van Beers PRM, Kouznetsova VG, Geers MGD, Tschopp MA, McDowell DL (2015) A multiscale model of grain boundary structure and energy: from atomistics to a continuum description. Acta Mater 82:513–52910.1016/j.actamat.2014.08.045 ↗
15. Han J, Vitek V, Srolovitz DJ (2016) Grain-boundary metastability and its statistical properties. Acta Mater 104:259–27310.1016/j.actamat.2015.11.035 ↗
16. Han J, Vitek V, Srolovitz DJ (2017) The grain-boundary structural unit model redux. Acta Mater 133:186–19910.1016/j.actamat.2017.05.002 ↗
17. Rosenbrock CW, Homer ER, Csanyi G, Hart GLW (2017) Discovering the building blocks of atomic systems using machine learning: application to grain boundaries. NPJ Comput Mater 3:1–710.1038/s41524-017-0027-x ↗
18. Zhu Q, Samanta A, Li BX, Rudd RE, Frolov T (2018) Predicting phase behavior of grain boundaries with evolutionary search and machine learning. Nat Commun 9:1–910.1038/s41467-017-02088-w ↗
19. King AH, Shekhar S (2006) What does it mean to be special? The significance and application of the Brandon criterion. J Mater Sci 41(23):7675–7682. https://doi.org/10.1007/s10853-006-0665-810.1007/s10853-006-0665-8 ↗
20. Frolov T, Asta M, Mishin Y (2016) Phase transformations at interfaces: observations from atomistic modeling. Curr Opin Solid State Mater Sci 20(5):308–31510.1016/j.cossms.2016.05.003 ↗
21. Dillon SJ, Tai KP, Chen S (2016) The importance of grain boundary complexions in affecting physical properties of polycrystals. Curr Opin Solid State Mater Sci 20(5):324–33510.1016/j.cossms.2016.06.003 ↗
22. Rupert TJ (2016) The role of complexions in metallic nano-grain stability and deformation. Curr Opin Solid State Mater Sci 20(5):257–26710.1016/j.cossms.2016.05.005 ↗
23. Harmer MP, Rohrer GS (2016) Grain boundary complexions—current status and future directions. Curr Opin Solid State Mater Sci 20(5):IV–V10.1016/S1359-0286(16)30168-1 ↗
24. Dillon SJ, Tang M, Carter WC, Harmer MP (2007) Complexion: a new concept for kinetic engineering in materials science. Acta Mater 55(18):6208–621810.1016/j.actamat.2007.07.029 ↗
25. Farkas D (2013) Atomistic simulations of metallic microstructures. Curr Opin Solid State Mater Sci 17(6):284–29710.1016/j.cossms.2013.11.002 ↗
26. Smith L, Farkas D (2018) Connecting interatomic potential characteristics with deformation response in FCC materials. Comput Mater Sci 147:18–2710.1016/j.commatsci.2018.01.055 ↗
27. Daw MS, Baskes MI (1984) Embedded-atom method—derivation and application to impurities. Surf Other Defects Metals Phys Rev B 29(12):6443–6453
28. Plimpton S (1995) Fast parallel algorithms for short-range molecular-dynamics. J Comput Phys 117(1):1–1910.1006/jcph.1995.1039 ↗
29. Bussi G, Zykova-Timan T, Parrinello M (2009) Isothermal-isobaric molecular dynamics using stochastic velocity rescaling. J Chem Phys 130(7):07410110.1063/1.3073889 ↗
30. Farkas D, Caro A (2018) Model interatomic potentials and lattice strain in a high-entropy alloy. J Mater Res 33(19):3218–322510.1557/jmr.2018.245 ↗
31. Guo S, Hu Q, Ng C, Liu CT (2013) More than entropy in high-entropy alloys: forming solid solutions or amorphous phase. Intermetallics 41:96–10310.1016/j.intermet.2013.05.002 ↗
32. 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(5):3393–340710.1103/PhysRevB.59.3393 ↗
33. Pasianot RC, Farkas D (2020) Atomistic modeling of dislocations in a random quinary high entropy alloy. Comput Mater Sci 173:10936610.1016/j.commatsci.2019.109366 ↗
34. Varvenne C, Luque A, Nohring W, Curtin WA (2016) Average-atom interatomic potential for random alloys. Phys Rev B B93:10420110.1103/PhysRevB.93.104201 ↗
35. Kelchner CL, Plimpton SJ, Hamilton JC (1998) Dislocation nucleation and defect structure during surface indentation. Phys Rev B 58(17):11085–1108810.1103/PhysRevB.58.11085 ↗
36. Stukowski A (2010) Visualization and analysis of atomistic simulation data with OVITO-the open visualization tool. Model Simul Mater Sci Eng 18(1):01501210.1088/0965-0393/18/1/015012 ↗
37. Stukowski A, Albe K (2010) Extracting dislocations and non-dislocation crystal defects from atomistic simulation data. Model Simul Mater Sc 18(8):08500110.1088/0965-0393/18/8/085001 ↗
38. Honeycutt JD, Andersen HC (1987) Molecular-dynamics study of melting and freezing of small Lennard–Jones clusters. J Phys Chem US 91(19):4950–496310.1021/j100303a014 ↗
39. Stukowski A (2012) Structure identification methods for atomistic simulations of crystalline materials. Model Simul Mater Sci 20(4):04502110.1088/0965-0393/20/4/045021 ↗
40. Stukowski A, Bulatov VV, Arsenlis A (2012) Automated identification and indexing of dislocations in crystal interfaces. Model Simul Mater Sci 20(8):08500710.1088/0965-0393/20/8/085007 ↗
41. Holm EA, Olmsted DL, Foiles SM (2010) Comparing grain boundary energies in face-centered cubic metals: Al, Au, Cu and Ni. Scr Mater 63(9):905–90810.1016/j.scriptamat.2010.06.040 ↗
42. Rohrer GS, Holm EA, Rollett AD, Foiles SM, Li J, Olmsted DL (2010) Comparing calculated and measured grain boundary energies in nickel. Acta Mater 58(15):5063–506910.1016/j.actamat.2010.05.042 ↗
43. Olmsted DL, Foiles SM, Holm EA (2009) Survey of computed grain boundary properties in face-centered cubic metals: I. Grain boundary energy. Acta Mater 57(13):3694–370310.1016/j.actamat.2009.04.007 ↗
44. Olmsted DL, Holm EA, Foiles SM (2009) Survey of computed grain boundary properties in face-centered cubic metals—II: grain boundary mobility. Acta Mater 57(13):3704–371310.1016/j.actamat.2009.04.015 ↗
45. Rittner JD, Seidman DN, Merkle KL (1996) Grain-boundary dissociation by the emission of stacking faults. Phys Rev B 53(8):4241–424410.1103/PhysRevB.53.R4241 ↗
46. Smith L, Farkas D (2014) Non-planar grain boundary structures in fcc metals and their role in nano-scale deformation mechanisms. Philos Mag 94(2):152–17310.1080/14786435.2013.850548 ↗
47. Tschopp MA, Tucker GJ, McDowell DL (2007) Structure and free volume of %3c110%3e symmetric tilt grain boundaries with the E structural unit. Acta Mater 55(11):3959–396910.1016/j.actamat.2007.03.012 ↗