Dislocation-mediated short-range order evolution during thermomechanical processing
Source abstract
Abstract
Thermomechanical processing alters the microstructure of metallic alloys through coupled plastic deformation and thermal exposure, with dislocation motion driving plasticity and microstructural evolution. Our previous work (Islam et al., 2025) showed that the same dislocation motion both creates and destroys chemical short-range order (SRO), driving alloys into far-from-equilibrium SRO states. However, the connection between this dislocation-mediated SRO evolution and processing parameters remains largely unexplored. Here, we perform large-scale atomistic simulations of thermomechanical processing of equiatomic TiTaVW to determine how temperature and strain rate control SRO via competing creation ($Γ$) and annihilation ($λ$) rates. The simulations employ systems containing 2.4 million atoms and utilize a machine learning interatomic potential optimized to capture chemical complexity through the motif-based sampling technique. Using information-theoretic metrics, we quantify that the magnitude and chemical character of SRO vary systematically with processing parameters. We identify two regimes: a low-temperature regime with weak strain-rate sensitivity, and a high-temperature regime in which reduced dislocation density and increased screw character amplify chemical bias and accelerate SRO formation. The resulting steady-state SRO is far-from-equilibrium and cannot be produced by equilibrium thermal annealing. Together, these results provide a mechanistic and predictive link between processing parameters, dislocation physics, and SRO evolution in chemically complex alloys.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Microstructure and mechanical properties · Microstructure and Mechanical Properties of Steels · Aluminum Alloy Microstructure Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (81)
Show source-provided references
1. Understanding thermo-mechanical processing pathways to simultaneously increase strength and damping in steels10.1016/j.actamat.2025.120864 ↗
2. Processing and microstructure–property relations of Al-Mg-Si-Fe crossover alloys10.1016/j.actamat.2023.119160 ↗
3. Stacking-fault strengthening of biomedical Co–Cr–Mo alloy via multipass thermomechanical processing10.1038/s41598-017-10305-1 ↗
4. Thermomechanical processing of metallic glasses: extending the range of the glassy state10.1038/natrevmats.2016.39 ↗
5. Mechanical properties, microstructure and thermal stability of a nanocrystalline CoCrFeMnNi high-entropy alloy after severe plastic deformation10.1016/j.actamat.2015.06.025 ↗
6. Effect of annealing on mechanical properties of a nanocrystalline CoCrFeNiMn high-entropy alloy processed by high-pressure torsion10.1016/j.msea.2016.08.118 ↗
7. Mild-to-wild plastic transition is governed by athermal screw dislocation slip in bcc Nb10.1038/s41467-022-28477-4 ↗
8. High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys
9. Relative mobility of screw versus edge dislocations controls the ductile-to-brittle transition in metals
10. Dynamic transitions from smooth to rough to twinning in dislocation motion10.1038/nmat1072 ↗
11. Bulatov · 200610.1093/oso/9780198526148.001.0001 ↗
12. Strain rate dependency of dislocation plasticity
13. Quantifying chemical short-range order in metallic alloys10.1073/pnas.2322962121 ↗
14. Chemical-motif characterization of short-range order with E(3)-equivariant graph neural networks10.1038/s41524-024-01393-5 ↗
15. Atomic-scale evidence of chemical short-range order in CrCoNi medium-entropy alloy
16. Chemical short range order strengthening in BCC complex concentrated alloys10.1016/j.actamat.2021.117012 ↗
17. Chemical short range order strengthening in a model FCC high entropy alloy10.1016/j.actamat.2020.02.041 ↗
18. Exceptional enhancement of mechanical properties in high-entropy alloys via thermodynamically guided local chemical ordering10.1073/pnas.2211787120 ↗
19. Simultaneously enhancing the ultimate strength and ductility of high-entropy alloys via short-range ordering
20. Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys
21. Enhancing the radiation tolerance of high-entropy alloys via solute-promoted chemical heterogeneities10.1016/j.actamat.2022.118662 ↗
22. A quinary WTaCrVHf nanocrystalline refractory high-entropy alloy withholding extreme irradiation environments
23. Highly efficient decomposition of ammonia using high-entropy alloy catalysts
24. Corrosion of high entropy alloys10.1038/s41529-017-0009-y ↗
25. A percolation theory for designing corrosion-resistant alloys10.1038/s41563-021-00920-9 ↗
26. Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys10.1016/j.actamat.2024.120209 ↗
27. High-entropy alloys10.1038/s41578-019-0121-4 ↗
28. Nonequilibrium chemical short-range order in metallic alloys10.1038/s41467-025-64733-z ↗
29. Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order
30. The origin of jerky dislocation motion in high-entropy alloys10.1038/s41467-022-32134-1 ↗
31. The hidden structure dependence of the chemical life of dislocations
32. Three-dimensional atomic structure and local chemical order of medium- and high-entropy nanoalloys10.1038/s41586-023-06785-z ↗
33. Direct observation of chemical short-range order in a medium-entropy alloy10.1038/s41586-021-03428-z ↗
34. Short-range order and its impact on the CrCoNi medium-entropy alloy10.1038/s41586-020-2275-z ↗
35. Frontier: Exploring exascale
36. Capturing short-range order in high-entropy alloys with machine learning potentials10.1038/s41524-025-01722-2 ↗
37. Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb10.1088/1361-651X/ad2d68 ↗
38. Wang · 2022
39. Theory of dislocations10.1115/1.3167075 ↗
40. Intrinsic stacking faults in body-centred cubic crystals10.1080/14786436808227500 ↗
41. Machine-learning potentials for crystal defects10.1557/s43579-022-00221-5 ↗
42. Ab initio modeling of the energy landscape for screw dislocations in body-centered cubic high-entropy alloys10.1038/s41524-020-00377-5 ↗
43. Strength can be controlled by edge dislocations in refractory high-entropy alloys
44. Sheriff · 2025
45. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
46. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
47. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
48. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
49. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
50. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium10.1103/PhysRevB.49.14251 ↗
51. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
52. Atomic cluster expansion for accurate and transferable interatomic potentials
53. Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon10.1038/s41524-021-00559-9 ↗
54. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales10.1016/j.cpc.2021.108171 ↗
55. Atomistic insights into metal hardening10.1038/s41563-020-00815-1 ↗
56. Probing the limits of metal plasticity with molecular dynamics simulations10.1038/nature23472 ↗
57. Extracting dislocations and non-dislocation crystal defects from atomistic simulation data10.1088/0965-0393/18/8/085001 ↗
58. Score-based denoising for atomic structure identification10.1038/s41524-024-01337-z ↗
59. Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
60. Equation of state calculations by fast computing machines10.1063/1.1699114 ↗
61. Monte Carlo sampling methods using Markov chains and their applications10.1093/biomet/57.1.97 ↗
62. Euclidean symmetry and equivariance in machine learning10.1016/j.trechm.2020.10.006 ↗
63. MacKay · 2003
64. An approximate theory of order in alloys10.1103/PhysRev.77.669 ↗
65. Does dislocation density have a natural limit?10.1016/0375-9601(77)90321-8 ↗
66. Ubiquitous short-range order in multi-principal element alloys
67. Cross-kinks control screw dislocation strength in equiatomic bcc refractory alloys
68. Nanoindentation into a bcc high-entropy HfNbTaTiZr alloy—an atomistic study of the effect of short-range order10.1038/s41598-024-59761-6 ↗
69. Dynamic deformation behaviors and mechanisms of CoCrFeNi high-entropy alloys10.1016/j.actamat.2023.119343 ↗
70. Microstructural evolution and mechanical properties of FeCoCrNiCu high entropy alloys: a microstructure-based constitutive model and a molecular dynamics simulation study10.1007/s10483-021-2756-9 ↗
71. Maximum strength and dislocation patterning in multi–principal element alloys10.1126/sciadv.abq7433 ↗
72. Towards the ultimate strength of iron: spalling through laser shock10.1016/j.actamat.2021.117072 ↗
73. Quantifying dislocation drag at high strain rates with laser-induced microprojectile impact10.1016/j.ijplas.2024.103924 ↗
74. Effect of forging strain rate and deformation temperature on the mechanical properties of warm-worked 304L stainless steel10.1016/j.jmatprotec.2010.01.014 ↗
75. Effects of rolling process parameters on the mechanical properties of hot-rolled St60Mn steel
76. Material behaviour in metal cutting: strains, strain rates and temperatures in chip formation10.1016/S0924-0136(01)01227-4 ↗
77. Strain rate of metal deformation in the machining process from a fluid flow perspective
78. Influence of short-range order on diffusion in multiprincipal element alloys from long-time atomistic simulations10.1103/PhysRevMaterials.7.033605 ↗
79. Killian Sheriff, Yifan Cao, Rodrigo Freitas, URL https://github.com/killiansheriff/ChemicalMotifIdentifier.
80. Killian Sheriff, Rodrigo Freitas, URL https://github.com/killiansheriff/Machine-learning-potentials-for-modeling-alloys-across-compositions.
81. Sheriff · 2023