Molecular dynamics investigations of the strengthening of Al-Cu alloys during thermal ageing
Source abstract
Abstract
Classical molecular dynamics simulations of the interaction of edge dislocations with solid soluted copper atoms and Guinier-Preston zones (I and II) in aluminium are performed using embedded atom method potentials. Hereby, the strengthening mechanism and its modulus are identified for different stages of thermally aged Al-Cu alloys. Critical resolved shear stresses are calculated for different concentrations of solid soluted copper. In case of precipitate strengthening, the Guinier-Preston zone size, its orientation and offset from the dislocation plane are taken as simulation parameters. It is found that in case of solid soluted copper, the critical resolved shear stress is proportional to the copper concentration. In case of the two subsequent aging stages both the dislocation depinning mechanism as well as the depinning stress are highly dependent on the Guinier-Preston zone orientation and to a lesser degree to its size.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Microstructure and mechanical properties · Aluminum Alloy Microstructure Properties · Aluminum Alloys Composites Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (32)
Show source-provided references
1. Binkele, P., Atomistische Modellierung und Computersimulation der Ostwald-Reifung von Ausscheidungen beim Einsatz von kupferhaltigen Stahlen: Dissertation, Stuttgart: Universität Stuttgart, 2007.
2. Kohlbach, I., Die Rolle von Leerstellen bei der Ausscheidungsbildung von Al-Cu-Legierungen: Diplomarbeit, Bonn: Rheinische Friedrichs-Wilhelms-Universitat Bonn, 2007.
3. Robel, M., Ab-initio Untersuchungen an Aluminium, seinen Defekten und Aluminium-Legierungen: Dissertation, Bonn: Rheinische Friedrichs-Wilhelms-Universitat Bonn, 2005.
4. Guinier, A., La Diffraction des Rayons X Aux Tres Petits Angles; Application a L’etude de Phenomenes Ultramicroscopiques, Ann. Phys. Paris, 1939, no. 12, pp. 161–237.10.1051/anphys/193911120161 ↗
5. Preston, G.D., The Diffraction of X-Rays by Age Hardening Alloy of Aluminium and Copper. The Structure of an Intermediate Phase, Philos. Mag., 1938, vol. 26, pp. 855–871.10.1080/14786443808562177 ↗
6. Karlik, M. and Jouffrey, B., High Resolution Electron Microscopy Study of Guinier-Preston (GP1) Zones in Al-Cu Based Alloys, Acta Mater., 1997, vol. 45, no. 8, pp. 3251–3263.10.1016/S1359-6454(97)00003-7 ↗
7. Takeda, M., Nagura, Y., Igarashi, A., and Endo, T., Copper Concentrations Inside Guinier-Preston I Zones Formed in an Al-Cu Alloy, Z. Metallkd., 2002, vol. 93, pp. 204–207.10.3139/146.020204 ↗
8. Karlik, M., Jouffrey, B., and Belliot, S., The Copper Content of Guinier-Preston (GP1) Zones in Al - 1.84 at % Cu Alloy, Acta Mater., 1998, no. 5, pp. 1817–1825.10.1016/S1359-6454(97)00342-X ↗
9. Karlik, M., Bigot, A., Jouffrey, B., Auger, P., and Belliot, S., HREM, FIM and Tomographic Atom Probe Investigation of Guinier-Preston Zones in an Al - 1.54 at % Cu Alloy, Ultramicroscopy, 2004, no. 98, pp. 219–230.10.1016/j.ultramic.2003.08.015 ↗
10. Son, S.-K., Takeda, M., and Endo, T., Microstructures and Thermal Stability of the Metastable-Phase Precipitates Formed in an Al-Cu Alloys, Mater. Sci. Forum, 2005, vol. 475-479, pp. 353–356.10.4028/www.scientific.net/MSF.475-479.353 ↗
11. Karlik, M., Atomic Resolution Investigation of Guinier- Preston Zones in Al-Cu Based Alloys: Dissertation, Prague: Czech Tech. Univ., 2010.
12. Tapasa, K., Bacon, D.J., and Osetsky, Y.N., Simulation of Dislocation Glide in Dilute Fe-Cu Alloys, Mater. Sci. Eng. A, 2005, vol. 400-401, pp. 109–113.10.1016/j.msea.2005.03.057 ↗
13. Schmauder, S. and Kohler, C., Atomistic Simulations of Solid Solution Strengthening of a-Iron, Comp. Mater. Sci., 2011, vol. 50, pp. 1238–1243.10.1016/j.commatsci.2010.04.041 ↗
14. Zhang, X., Deng, H., Xiao, S., Li, X., and Hu, W., Atomistic Simulations of Solid Solution Strengthening in Ni-Based Superalloy, Comp. Mater. Sci., 2013, vol. 68, pp. 132–137.10.1016/j.commatsci.2012.10.002 ↗
15. Kohler, C., Kizler, P., and Schmauder, S., Atomistic Simulation of the Pinning of Edge Dislocations in Ni by Ni3Al Precipitates, Mater. Sci. Eng. A, 2005, vol. 400401, pp. 481–484.10.1016/j.msea.2005.01.072 ↗
16. Osetsky, Y. and Baco, D., Atomic-Scale Modelling of Primary Damage and Properties of Radiation Defects in Metals, Nucl. Instrum. Meth. Phys. Res. B, 2003, vol. 202, pp. 31–43.10.1016/S0168-583X(02)01827-X ↗
17. Singh, C. and Warner, D., Mechanism of Guinier-Preston Zone Hardening in the Athermal Limit, Acta Mater., 2010, vol. 58, no. 17, pp. 5797–5805.10.1016/j.actamat.2010.06.055 ↗
18. Singh, C., Mateos, A., and Warner, D., Atomistic Simulations of Dislocation-Precipitate Interactions Emphasize Importance of Cross-Slip, Scripta Mater., 2011, vol. 64, pp. 398–401.10.1016/j.scriptamat.2010.10.041 ↗
19. Singh, C.V. and Warner, D.H., An Atomistic-Based Hierarchical Multiscale Examination of Age Hardening in an Al-Cu Alloy, Metall. Mater. Trans. A, 2013, vol. 44, pp. 2625–2644.10.1007/s11661-013-1614-1 ↗
20. Stadler, J., Mikulla, R., and Trebin, H.-R., IMD: A Software Package for Molecular Dynamics Studies on Parallel Computers, Int. J. Mod. Phys. C, 1997, vol. 8, no. 5, pp. 1131–1140.10.1142/S0129183197000990 ↗
21. Cheng, Y., Ma, E., and Sheng, H., Atomic Level Structure in Multi-Component Bulk Metallic Glass, Phys. Rev. Lett., 2009, vol. 102, no. 24, pp. 245501:1–4.10.1103/PhysRevLett.102.245501 ↗
22. Srinivasan, S., Liao, X., Baskes, M., McCabe, R., Zhao, Y., and Zhu, Y., Compact and Dissociated Dislocations in Aluminum: Implications for Deformation, Phys. Rev. Lett., 2005, vol. 94, p. 125502.10.1103/PhysRevLett.94.125502 ↗
23. Kuksin, A.Y, Stegailov, V.V., and Yanilkin, A.V., Molecular Dynamics Simulation of Edge Dislocation Dynamics in Aluminium, Dokl. Phys., 2008, vol. 53, no. 6, pp. 287–291.10.1134/S1028335808060013 ↗
24. Ercolessi, F. and Adams, J.B., Interatomic Potentials from First-Principles Calculations: The Force-Matching Method, Europhys. Lett., 1994, vol. 26, no. 8, pp. 583–588.10.1209/0295-5075/26/8/005 ↗
25. Liu, X.-Y., Ercolessi, F., and Adams, J., Aluminium Interatomic Potential from Density Functional Theory Calculations with Improved Stacking Fault Energy, Model. Simul. Mater. Sci. Eng., 2004, vol. 12, no. 4, pp. 665–670.10.1088/0965-0393/12/4/007 ↗
26. Mishin, Y., Farkas, D., Mehl, M.J., Papaconstantopoulos, D.A., Interatomic Potentials for Monoatomic Metals from Experimental Data and Ab Initio Calculations, Phys. Rev. B, 1999, vol. 59, no. 5, pp. 3393–3407.10.1103/PhysRevB.59.3393 ↗
27. Apostol, F. and Mishin, Y., Interatomic Potential for the Al-Cu System, Phys. Rev. B, 2011, vol. 83, no. 5, pp. 054116:1–8.10.1103/PhysRevB.83.054116 ↗
28. Stukowski, A., Structure Identification Methods for Atomistic Simulations of Crystalline Materials, Model. Simul. Mater. Sci. Eng., vol. 20, no. 4, p. 045021.10.1088/0965-0393/20/4/045021 ↗
29. Kelchner, C., Plimpton, S., and Hamilton, J., Dislocation Nucleation and Defect Structure during Surface Indentation, Phys. Rev. B, 1998, vol. 58, no. 17, pp. 11085–11088.10.1103/PhysRevB.58.11085 ↗
30. Hatano, T. and Matsui, H., Molecular Dynamics Investigation of Dislocation Pinning by a Nanovoid in Copper, Phys. Rev. B, 2005, no. 72, p. 094105.10.1103/PhysRevB.72.094105 ↗
31. Molnar, D., Binkele, P., Hocker, S., and Schmauder, S., Atomistic Multiscale Simulations on the Anisotropic Tensile Behaviour of Copper-Alloyed a-Iron at Different States of Thermal Ageing, Philos. Mag., 2012, vol. 92, no. 5, pp. 586–607.10.1080/14786435.2011.630690 ↗
32. Molnar, D., Binkele, P., Hocker, S., and Schmauder, S., Multiscale Modelling of Nano Tensile Tests for Different Cu-Precipitaion States in α-Fe, Proc. V Int. Conf. Multiscale Materials Modelling, Gumbsch, P. and van der Giessen, E., Eds., Freiburg: Fraunhofer Inst. Mech. Mater., 2010, pp. 235–239.