Atomistic Investigation Using Molecular Dynamics Simulation of τ₄-Al₃FeSi₂ and τ₁₂-Al₃Fe₂Si Phases under Tensile Deformation

Abstract:

Aluminum-Iron-Silicon (Al-Fe-Si) alloys are extremely applied in many specific industries, such as aerospace and automobiles. Their atomic concentration influences the mechanical behavior of the investigated τ_4-Al₃Fe₂Si and τ_12-Al₃FeSi₂ phases. The uniaxial-tensile deformation is used to compare their structural evolution under the same conditions.Atomic displacement and mechanical behavior have an interest in the elastic and plastic areas. Stress-Strain responses and Radial Distribution Function (RDF) are required. Further, atomic simulations using molecular dynamics demonstrate the change occurs. Its process is carried out at a strain rate of 21×10¹⁰ s^-1 using the NPT (isothermal-isobaric) with roughly 20 700 atoms at a pressure of 10⁵ Pa. Furthermore, using a Nosée Hoover thermostat at the temperature of 300 k is decisive.The Modified Embedded Atoms Method (MEAM) is the applied potential between Al, Fe, and Si atoms. The elastic modulus and single pair atomic correlation before and after straining are increased by this method. The atomic correlations are shown in short- and long-range order and the τ₁₂-Al₃Fe₂Si phase illustrates stronger properties compared to τ_4-Al₃Fe₂Si phase. Our results underscore an important variation associated with the change of iron and silicon concentration. More specifics are covered in the selection paper.

• Periodical: International Journal of Engineering Research in Africa (Volume 61)
• Pages: 1-15
• DOI: https://doi.org/10.4028/p-0xoa4x
• Online since: July 2022
• Authors: Meryem Taoufiki*, Hanae Chabba, Driss Dafir, Abderrahim Barroug, Mustapha Boulghallat, Ahmed Jouaiti
• Keywords: Mechanical Properties, Modified Embedded Atom Method, Molecular Dynamic Simulation, Radial Distribution Function, Tensile Deformation, τ_12-Al₃Fe₂Si & τ_4-Al₃FeSi₂ phases

References

[1] M.J. Echeverria, S. Galitskiy, A. Mishra, R. Dingreville, A.M. Dongare, Understanding the plasticity contributions during laser-shock loading and spall failure of Cu microstructures at the atomic scales, Comput. Mater. Sci. 198 (2021) 110668.

DOI: 10.1016/j.commatsci.2021.110668

[2] R.L. Anderson, H.C. Greenwell, J.L. Suter, P. V. Coveney, M.A. Thyveetil, Determining materials properties of natural composites using molecular simulation, J. Mater. Chem. 19.

DOI: 10.1039/b909119j

[3] V. Stefániay, A. Griger, T. Turmezey, Intermetallic phases in the aluminium-side corner of the AlFeSi-alloy system, J. Mater. Sci. 22 (1987) 539–546.

DOI: 10.1007/bf01160766

[4] A. Boulouma, A. Drici, A. Benaldjia, M. Guerioune, D. Vrel, The formation of (Al 8 Fe 2 Si, Al 13 Fe 4 ) phases from Al-Fe-Si system by TE mode, AIP Conf. Proc. 1653 (2015).

DOI: 10.1063/1.4914214

[5] G.F. Batalha, Introduction to Materials Modeling and Characterization, in: Compr. Mater. Process., Elsevier, 2014: p.1–5.

[6] S. Winczewski, J. Rybicki, Anisotropic mechanical behavior and auxeticity of penta-graphene: Molecular statics/molecular dynamics studies, Carbon N. Y. 146 (2019) 572–587.

DOI: 10.1016/j.carbon.2019.02.042

[7] B. Jelinek, S. Groh, M.F. Horstemeyer, J. Houze, S.G. Kim, G.J. Wagner, A. Moitra, M.I. Baskes, Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys, Phys. Rev. B - Condens. Matter Mater. Phys. 85 (2012).

DOI: 10.1103/physrevb.85.245102

[8] V.A. Lubarda, On the effective lattice parameter of binary alloys, Mech. Mater. 35 (2003) 53–68.

[9] V. V. Stegaĭlov, A. V. Yanilkin, Structural transformations in single-crystal iron during shock-wave compression and tension: Molecular dynamics simulation, J. Exp. Theor. Phys. 104 (2007) 928–935.

DOI: 10.1134/s1063776107060106

[10] F. Hasheminia, Y. Bahari, A. Rajabpour, S. Arabha, Elucidation of thermo-mechanical properties of silicon nanowires from a molecular dynamics perspective, Comput. Mater. Sci. 200 (2021) 110821.

DOI: 10.1016/j.commatsci.2021.110821

[11] N. Krendelsberger, F. Weitzer, J.C. Schuster, On the reaction scheme and liquidus surface in the ternary system Al-Fe-Si, Metall. Mater. Trans. A Phys. Metall. Mater. Sci. 38 (2007) 1681–1691.

DOI: 10.1007/s11661-007-9182-x

[12] U.K. Padidela, T. Khanna, R.N. Behera, Structure, thermodynamics and diffusion in asymmetric binary mixtures: a molecular dynamics simulation study, Phys. Chem. Liq. 56 (2018) 685–701.

DOI: 10.1080/00319104.2017.1407932

[13] L.A. Kazantseva, A.P. Zykova, M.P. Kalashnikov, I.A. Kurzina, Formation of Three-Component Phases in Silumins Using a Modifying Mixture Based on Refractory Metals, Bull. Russ. Acad. Sci. Phys. 82 (2018) 1165–1171.

DOI: 10.3103/s1062873818090149

[14] W. Xu, W.K. Kim, Molecular dynamics simulation of the uniaxial tensile test of silicon nanowires using the MEAM potential, Mech. Mater. 137 (2019) 103140.

DOI: 10.1016/j.mechmat.2019.103140

[15] V. Raghavan, Al-Fe-Si ( Aluminum-Iron-Silicon ), 30 (2009) 184–188.

[16] M.C.J. Marker, B. Skolyszewska-Kühberger, H.S. Effenberger, C. Schmetterer, K.W. Richter, Phase equilibria and structural investigations in the system Al-Fe-Si, Intermetallics. 19 (2011) 1919–(1929).

DOI: 10.1016/j.intermet.2011.05.003

[17] B.-J. Lee, W.-S. Ko, H.-K. Kim, E.-H. Kim, The modified embedded-atom method interatomic potentials and recent progress in atomistic simulations, Calphad. 34 (2010) 510–522.

DOI: 10.1016/j.calphad.2010.10.007

[18] M.S. Daw, M.I. Baskes, Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals, 29 (1984).

DOI: 10.1103/physrevb.29.6443

[19] M.I. Baskes, Modified embedded-atom potentials for cubic materials and impurities, Phys. Rev. B. 46 (1992) 2727–2742.

DOI: 10.1103/physrevb.46.2727

[20] S. Plimpton, Fast Parrallel Algorithms for Short-Range Molecular Dynamics, Soft Matter. 117 (1995) 1–19.

[21] C. Braga, K.P. Travis, A configurational temperature Nosé-Hoover thermostat, J. Chem. Phys. 123 (2005) 0–15.

[22] R. Sun, P. Liu, H. Qi, W. Wang, F. Lv, J. Liu, Structural and atomic displacement evaluations of Aluminium nanoparticle in thermal annealing treatment: An insight through molecular dynamic simulations, Mater. Res. Express. 6 (2019).

DOI: 10.1088/2053-1591/ab609b

[23] M. Zarringhalam, H. Ahmadi-Danesh-Ashtiani, D. Toghraie, R. Fazaeli, Molecular dynamic simulation to study the effects of roughness elements with cone geometry on the boiling flow inside a microchannel, Int. J. Heat Mass Transf. 141 (2019) 1–8.

DOI: 10.1016/j.ijheatmasstransfer.2019.06.064

[24] E.S. Fomin, Consideration of Data Load Time on Modern Processors for the Verlet Table and Linked-Cell Algorithms, J. Comput. Chem. 32 (2011) 1386–1399.

DOI: 10.1002/jcc.21722

[25] A. Stukowski, Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool, Model. Simul. Mater. Sci. Eng. 18 (2009) 15012.

DOI: 10.1088/0965-0393/18/1/015012

[26] Y. Ouldhnini, A. Atila, S. Ouaskit, A. Hasnaoui, Atomistic insights into the structure and elasticity of densified 45S5 bioactive glasses, Phys. Chem. Chem. Phys. 23 (2021) 15292–15301.

DOI: 10.1039/d1cp02192c

[27] K.S. Stopka, M. Yaghoobi, J.E. Allison, D.L. McDowell, Effects of Boundary Conditions on Microstructure-Sensitive Fatigue Crystal Plasticity Analysis, Integr. Mater. Manuf. Innov. 10 (2021) 393–412.

DOI: 10.1007/s40192-021-00219-2

[28] F. Mehralian, R.D. Firouz-Abadi, M. Norouzi, Molecular dynamics study on axial elastic modulus of carbon nanoropes, Arch. Civ. Mech. Eng. 19 (2019) 1127–1134.

DOI: 10.1016/j.acme.2019.05.001

[29] S. Tabibian, E. Charkaluk, A. Constantinescu, G. Guillemot, F. Szmytka, Influence of process-induced microstructure on hardness of two Al-Si alloys, Mater. Sci. Eng. A. 646 (2015) 190–200.

DOI: 10.1016/j.msea.2015.08.051

[30] G. Gustafsson, T. Thorvaldsson, G.L. Dunlop, INFLUENCE OF Fe AND Cr ON THE MICROSTRUCTURE OF CAST Al-Si-Mg ALLOYS., Metall. Trans. A, Phys. Metall. Mater. Sci. 17 A (1986) 45–52.

DOI: 10.1007/bf02644441

[31] A. Leonardi, M. Leoni, P. Scardi, Directional pair distribution function for diffraction line profile analysis of atomistic models, J. Appl. Crystallogr. 46 (2013) 63–75.

DOI: 10.1107/s0021889812050601

[32] Q.L. Cao, F. Tu, L. Xue, F.H. Wang, Assessing relationships between self-diffusion coefficient and viscosity in Ni-Al alloys based on the pair distribution function, J. Appl. Phys. 126 (2019).

DOI: 10.1063/1.5109598

[33] D. Semrouni, H.W. Wang, S.B. Clark, C.I. Pearce, K. Page, G. Schenter, D.J. Wesolowski, A.G. Stack, A.E. Clark, Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes-a case study of concentrated NaOH, Phys. Chem. Chem. Phys. 21 (2019) 6828–6838.

DOI: 10.1039/c8cp06802j

[34] M. Bu, W. Liang, G. Lu, J. Yu, Local structure elucidation and properties prediction on KCl–CaCl2 molten salt: A deep potential molecular dynamics study, Sol. Energy Mater. Sol. Cells. 232 (2021) 111346.

DOI: 10.1016/j.solmat.2021.111346

[35] Y. Shinzato, Y. Saito, M. Yoshino, H. Yukawa, M. Morinaga, T. Baba, H. Nakai, Energy expression of the chemical bond between atoms in metal oxides, J. Phys. Chem. Solids. 72 (2011) 853–861.

DOI: 10.1016/j.jpcs.2011.03.014

[36] M. Morinaga, Atomization Energy Approach to Alloys and Metal Compounds, (2019).

[37] T.T. Duong, T. Iitaka, P.K. Hung, N. Van Hong, The first peak splitting of the Ge[sbnd]Ge pair RDF in the correlation to network structure of GeO2 under compression, J. Non. Cryst. Solids. 459 (2017) 103–110.

DOI: 10.1016/j.jnoncrysol.2017.01.003

[38] R. Mohammadzadeh, Analysis of plastic strain-enhanced diffusivity in nanocrystalline iron by atomistic simulation, J. Appl. Phys. 125 (2019).

DOI: 10.1063/1.5085659

[39] Materials Project, Materials data on Al3Fe2Si by Materials, DataCite. (2016). https://doi.org/https://doi.org/10.17188/1663997.

[40] Materials Projects, Materials Data on Al3FeSi2 by Materials, DataCite. (2016). https://doi.org/http://doi.org/10.17188/1262387.

[41] L. Amirkhanyan, T. Weissbach, T. Gruber, T. Zienert, O. Fabrichnaya, J. Kortus, Thermodynamic investigation of the τ4-Al–Fe–Si intermetallic ternary phase: A density-functional theory study, J. Alloys Compd. 598 (2014) 137–141.

DOI: 10.1016/j.jallcom.2014.01.234

[42] E.G. Morni, W. Wolf, J. Hafner, R. Podloucky, Cohesive, structural, and electronic properties of fe-si compounds, Phys. Rev. B - Condens. Matter Mater. Phys. 59 (1999) 12860–12871. https://doi.org/10.1103/PhysRevB.59.12860.

DOI: 10.1103/physrevb.59.12860