Theoretical approach on characterizing structural and mechanical properties of industrial alloys

Muhammad Redo Ramadhan, Salwa Anindhita Khansa, Qoriana Zulindra, Dwi Amalia, Fahmi Astuti

Abstract


With the goal of entering Indonesia’s golden dream 2045 in mineral technology and utilizations, expansive researches covering both experimental and theoretical aspects are urgently required. Here, we provide theoretical study on structural and mechanical properties of various nickel-based alloys based on first-principles, density functional theory (DFT) technique. First, we evaluate the accuracy of several exchange-correlation functionals (LDA-PZ, GGA-PBE, GGA-PBEsol) by comparing the calculated lattice constants for each system with the known experimental results. Based on the best functional, we analyze structural changes caused by the mixture of different atom to the principal element of nickel. Finally, we derived the related mechanical properties for all systems based on the calculated elastic constants. Furthermore, the elastic constants can also be used to predict the stability of alloy structure.

Keywords


DFT; Ni-alloy; LDA; GGA; Elastic constants

Full Text:

PDF

References


Bandyopadhyay, J., & Gupta, K.P. (1977). Low temperature lattice parameter of nickel and some nickel-cobalt alloys and Grüneisen parameter of nickel. Cryogenics, 17, 345-347. https://doi.org/10.1016/0011-2275(77)90130-8

Born, M. (1940). On the stability of crystal lattices. Mathematical proceedings of the Cambridge Philosophical Society, 36(2), 160-172. https://doi.org/10.1017/S0305004100017138

Gubicza, J., Jenei, P., Nam, K., Kadar, C., Jo, H., & Choe, H. (2018). Compressive behavior of Cu-Ni alloy foams: Effects of grain size, porosity, pore directionality, and chemical composition. Material Science and Engineering: A, 725, 160-170. https://doi.org/10.1016/j.msea.2018.04.018

Guyader, H., Grolleau, A., Lemieux, E., Lucas, K., & Wolejsza, T. (2007). Corrosion Behaviour and Protection of Copper and Aluminium Alloys in Seawater. European Federation of Corrosion (EFC) Series, 95-115. https://doi.org/10.1533/9781845693084.2.95

Kohn, W. & Sham, J. (1965). Self-Consistent Equations Including Exchange and Correlation Effects. Physical Review, 140, A1133. https://doi.org/10.1103/PhysRev.140.A1133

Konca, E., Tur, K., & Koç, E. (2017). Effect of Alloying Elements (Mo, Ni, and Cu) on the Austemperability of GGG-60 Ductile Cast Iron. Metals, 7(8), 320. https://doi.org/10.3390/met7080320

Kunimine, T., & Watanabe, M. (2019). A Comparative Study of Hardness in Nanostructured Cu–Zn, Cu–Si and Cu–Ni Solid-Solution Alloys Processed by Severe Plastic Deformation. Materials Transactions, 60(8), 1484-1488. https://doi.org/10.2320/matertrans.MF201944

Mehta, K.K., Mukhopadhyay, P., Mandal, R.K., & Singh, A.K. (2015). Microstructure, texture, and orientation-dependent flow behaviour of binary Ni-16Cr and Ni-16Mo solid solution alloys. Metallurgical and Materials Transactions A, 46(8), 3656-3669. https://doi.org/10.1007/s11661-015-2947-8

Momma, K. & Izumi, F. (2011). VESTA 3 for three-dimensional visualization of crystal, volumetric, and morphology data. Journal of Applied Crystallography, 44, 1272-1276. https://doi.org/10.1107/S0021889811038970

Perdew, J.P. & Zunger, A. (1981). Self-interaction correction to density-functional approximations for many-electron systems. Physical Review B, 23, 5048. https://doi.org/10.1103/PhysRevB.23.5048

Perdew, J.P. (1986). Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Physical Review B, 33, 8822(R). https://doi.org/10.1103/PhysRevB.33.8822

Perdew, J.P., Burke, K & Ernzerhof, M. (1996). Generalized Gradient Approximation Made Simple. Physical Review Letters, 77, 3865. https://doi.org/10.1103/PhysRevLett.77.3865

Perdew, J.P. & Schmidt, K. (2001). Jacob’s ladder of density functional approximations for the exchange-correlation energy. AIP Conference Proceeding, 577, 1-20. https://doi.org/10.1063/1.1390175

Perdew, J.P., Ruzsinszky, A., Csonka, G.I., Vydrov, O.A., Scuseria, G.E., Constantin, L.A., Zhou, X. & Burke, K. (2008). Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces. Physical Review Letters, 102, 039902. https://doi.org/10.1103/PhysRevLett.100.136406

Petrushin, N.V., Lagunov, A.V., & Gorin, V.A. (1984). Structural stability of heat-resistant nickel alloys at high temperature. Metal Science and Heat Treatment, 26, 361-364. https://doi.org/10.1007/BF00707410

Pugh, S.F. (1954). Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, 45(367), 823-843. https://doi.org/10.1080/14786440808520496

Takeuchi, A., & Inoue, A. (2005). Classification of Bulk Metallic Glasses by Atomic Size Difference, Heat of Mixing and Period of Constituent Elements and Its Application to Characterization of the Main Alloying Element. Materials Transactions, 46(12), 2817-2829. https://doi.org/10.2320/matertrans.46.2817

Zhang, G.X., Reilly, A.M., Tkatchenko, A., & Scheffler, M. (2018). Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New Journal of Physics, 20, 053020. https://doi.org/10.1088/1367-2630/aac7f0




DOI: https://doi.org/10.31315/jmept.v4i2.11351

Refbacks

  • There are currently no refbacks.


Copyright (c) 2024 Muhammad Redo Ramadhan, Salwa Anindhita Khansa, Qoriana Zulindra, Dwi Amalia, Fahmi Astuti

Journal of Metallurgical Engineering and Processing Technology indexed by:

 




Journal of Metallurgical Engineering and Processing Technology (JMEPT)


Department of Metallurgical Engineering, UPN "Veteran" Yogyakarta
Metallurgical Research and Development Centre (MRDC)-UPNVY
Gd. Urip Sumohardjo Lt. 2
Jl. Babarsari No. 2, Tambakbayan, Yogyakarta 55281

View My Stats