Journal of Computational & Applied Research in Mechanical Engineering (JCARME)

Document Type : Research Paper

Authors

¹ Department of Mechanical Engineering, Gunadarma University, Depok, Indonesia

² Department of Information Technology, Gunadarma University, Depok, Indonesia

https://doi.org/10.22061/jcarme.2024.10461.2377

Abstract

Titanium alloys have been extensively explored and fabricated for application in several engineering fields. Its superior mechanical properties, Ti-10Mo-xCu alloy has potential applications in hip implants. Determining mechanical qualities via experimental methods takes a long time, especially when carried out in compression and tensile testing. Therefore, material design modeling using an MD simulation method approach is used to evaluate the mechanical properties of the compression and tensile tests of the Ti-10Mo-xCu alloy. In this research, material design through computer modeling is carried out at 300 K in the x <100> direction of the Ti-10Mo alloy with the addition of Cu composition at 3, 6, and 9 wt.% to evaluate the properties of the alloy. The simulation results of the Cu addition produces maximum stresses of 603, 160, and 236 Mpa, respectively. The experimental method in the compression test shows a decrease in the maximum stress after adding Cu to the Ti-10Mo alloy. It has the same trend value as the compression test outcomes on the experiment and MD simulation method. The result of tensile strength for the Ti-10Mo-xCu alloy are 7056.8, 7238.2, and 7433.1 Mpa, respectively. MD simulation of the results of crack propagation in tensile strength is successfully performed based on the increase at high strain until plasticity occurs in the alloy.

Graphical Abstract

Keywords

Main Subjects

Mechanics of Materials

References

[1] X. Li, L. Lu, X. Zhang and H. Gao, “Mechanical properties and deformation mechanisms of gradient nanostructured metals and alloys”, Nat Rev Mater., Vol. 5, No. 9, pp. 706-723, (2020).

[2] T.O. Olugbade and J. Lu, “Literature review on the mechanical properties of materials after surface mechanical attrition treatment (SMAT)”, NMS., Vol. 2, No. 1, pp. 3-31, (2020).

[3] D.F. Williams, “Definitions in biomaterial”, J. Polym. Sci., Part C:Polym. Lett., Vol. 26, No. 9, pp. 414-414, (1988).

[4] M. Saini, Y. Singh, P. Arora, V. Arora and K. Jain, “Implant biomaterials: A comprehensive review”., WJCC, Vol. 3, No. 1, pp. 52-57, (2015).

[5] J.G. Lee, Computational materials science an introduction, 2^nd ed., CRC Press, New York, (2016).

[6] Z.D. Sha, W.H. Wong, Q. Pei, P.S. Branicio, L. Zishun, T. Wang, T. Guo adn H. Gao, “Atomistic origin of size effects in fatigue behavior of metallic glasses”, J Mech Phys Solids., Vol. 104, No. 7, pp. 84-95, (2017).

[7] M.R. Akbarpour, H.M. Mirabad, A. Hemmati and H.S. Kim, “Processing and microstructure of Ti-Cu binary alloys: A comprehensive review”, Prog. Mater. Sci., Vol. 127, No. 6, pp. 3306, (2022).

[8] L. Verlet, “Computer experiment on classical fluids, I. Thermodynamical properties of lennard-jones molecules”, Phys. Rev., Vol. 159, No. 1, pp. 98-103, (1967).

[9] G.C. Ma, J.L. Fan and H.R. Gong, “Mechanical behavior of Cu-W interface systems upon tensile loading from molecular dynamics simulations”, Comput. Mater. Sci., Vol. 152, No. 9, pp. 165-168, (2018).

[10] W.M. Choi, Y. Kim, D. Seol and B.J. Lee, “Modified embedded-atom method interatomic potentials for the Co-Cr, Co-Fe, Co-Mn, Cr-Mn and Mn-Ni binary systems”, Comput. Mater. Sci., Vol. 130, No. 4, pp. 121-129, (2017).

[11] M. Luo, L. Liang, L. Lang, S. Xiao, W. Hu and H. Deng, “Molecular dynamics simulations of the characteristics of Mo/Ti interfaces”, Comput. Mater. Sci., Vol. 141, No. 1, pp. 293-301, (2018).

[12] G. J. Ackland, M.I. Mendelev and T.L. Underwood, “Development of an interatomic potential for the simulation of defects, plasticity and phase transformations in titanium”, J. Chem. Phys., Vol. 145, No. 10, pp. 1-33, (2016).

[13] V. Fotopoulos, C.S. O'Hern, M.D. Shattuck and A.L. Shluger, “Modeling the effects of varying the Ti concentration on the mechanical properties of Cu-Ti alloys”, ACS Omega., Vol. 9, No. 9, pp. 10286-10298, (2024).

[14] D.N. Trong, V.C. Long and S. Ţălu, “Molecular dynamics simulation of bulk Cu material under various factors“, Appl. Sci., Vol. 12, No. 9, pp. 4437, (2022).

[15] T.T. Quoc, V.C. Long, S. Ţălu and D.N. Trong, “Molecular Dynamics Study on the Crystallization Process of Cubic Cu–Au Alloy”, Appl. Sci., Vol. 12, No. 1, pp. 946, (2022).

[16] A. A. Kharisma, H. Rudianto, A.B. Mutiara, S. Puspitodjati, F.H. Latief, W.A. Sukarto, W.B. Widyatno, D. Aryanto and C. Firdharini, “The effects of copper on the mechanical properties of Ti-10Mo alloy prepared by powder metallurgy method”, J Met Mater Miner., Vol. 34, No. 1, pp. 1813, (2024).

[17] D.N. Trong, V.C. Long, U. Saraç, V.D. Quoc and S. Ţălu, “First-principles calculations of crystallographic and electronic structural properties of Au-Cu alloys”, J. Compos. Sci., Vol. 6, No. 12, pp. 383-394, (2022).

[18] T.T. Quoc, P.N. Dang, D.N. Trong, V.C. Long and Ş. Ţălu, “Molecular dynamics study influence of factors on the structure, phase transition, and crystallization of the Ag_1-xAu_x, x = 0.25, 0.5, 0.75 alloy”, Mater. Today Commun., Vol. 37, No. 2, pp. 107119, (2023).

[19] DN. Trong, V.C. Long and S. Ţălu, “The structure and crystallizing process of NiAu alloy: a molecular dynamics simulation method“, J. Compos. Sci., Vol. 5, No. 1, pp. 18-32, (2021).

[20] D.N. Trong, V.C. Long and S. Ţălu, “Effects of number of atoms and doping concentration on the structure, phase transition, and crystallization process of Fe_1-x-yNi_xCo_y alloy: A molecular dynamic study“, Appl. Sci., Vol. 12, No. 17, pp. 8473, (2022).

[21] O. Ashkani, M.R. Tavighi, M. Karamimoghadam, M. Moradi, M. Bodaghi and M. Rezayat, “Influence of aluminum and copper on mechanical properties of biocompatible Ti-Mo alloys: A simulation-based investigation”, Micromachines., Vol. 14. No. 5, pp. 1081-1094, (2023).

[22] Z. Gao, H. Luo, Q. Li and Y. Wan, “Preparation and characterization of Ti-10Mo alloy by mechanical alloying,” Metallogr. Microstruct. Anal., Vol. 1, pp. 282-289, (2012).

[23] R. Arifin, F. Astuti, M.A. Baqiya, Y. Winardi, Y.A. Wicaksono, Darminto and A. Selamat, “Structural change of TiAl alloy under uniaxial tension and compression in the <001> direction : A molecular dynamics study”, MDPI : Metals., Vol. 11, No. 11, pp. 1-14, (2021).

[24] R. Arifin, D.R.P. Setiawan, D. Triawan, A.F.S. Putra, Munaji, Y. Winardi, W.T. Putra and Darminto, “Structural transformation of Ti-based alloys during tensile and compressive loading: An insight from molecular dynamics simulations”, MRS Commun., Vol. 13, No. 2, pp. 225-232, (2023).

[25] J. Liu and L. Zhang, “Molecular dynamics simulation of the tensile deformation behavior of the interface at different temperatures”, J. Mater. Eng. Perform., Vol. 31, No. 2, pp. 918-932, (2022).

[26] H. Ganesan, I. Scheider and C.J. Cryon, “Quantifying the high-temperature separation behavior of lamellar interfaces in γ-titanium aluminide under tensile loading by molecular dynamics”, Comput. Mater. Sci., Vol. 7, No. 7 pp. 1-17, (2020).

[27] Z. Li, Y. Gao, S. Zhan, H. Fang and Z. Zhang, “Molecular dynamics study on temperature and strain rate depedences of mechanical properties of single crystal Al under uniaxial loading”, AIP Advances., Vol. 10, No. 7, pp. 1-15, (2020).

[28] W.L. Zhou, Y. Liu, B.Y. Wang, Y. Song, C.N. Niu and S. Hu, “Molecular dynamics calculations of stability and phase transformation of TiV alloy under uniaxial tensile test”, Mater. Res. Express., Vol. 8. No. 6, pp. 1-13, (2021).

[29] L. Zhao and Y. Liu, “The influence mechanism of the strain rate on the tensile behavior of copper nanowire”, Sci. China Technol. Sci., Vol. 62, No. 11, pp. 2014-2019, (2019).

[30] S.C. Tao, J.L. Xu, L. Yuan, J.M. Luo and Y.F. Zheng, “Microstructure, mechanical properties and antibacterial properties of the microwave sintered porous Ti-3Cu alloy,” J. Alloys Compd., Vol. 812, No. pp. 152142, (2020).

[31] J. Wang, S.H. Oh and B.J. Lee, “Second-nearest-neighbor modified embedded-atom method interatomic potential for Cu-M (M=Co,Mo) binary systems”, Comput. Mater. Sci., Vol. 178, No. 1, pp. 1-6, (2020).

[32] K. Zhou and B. Liu, Molecular Dynamics Simulation Fundamentals And Applications, 1^st ed., Elsevier, United Kingdom, pp. 5-6, (2022).

[33] S.T. Oyinbo and T.C. Jen, “Molecular dynamics investigation of temperature effect and surface configurations on multiple impacts plastic deformation in a palladium-copper composite metal membrane (CMM): A cold gas dynamic spray (CGDS) process”, Comput. Mater. Sci., Vol. 185, pp. 109968, (2020).

[34] K. Nordlund, Introduction to molecular dynamics, University of Helsinki, Finland, pp. 65, (2015).

[35] Plimpton and J. Steven, “LAMMPS and classical molecular dynamics for materials modeling”. Conference: Proposed for presentation at the OLCF”, United States, pp. 6-12, (2015).

[36] S. Nose, “A molecular dynamics method for simulations in the canonical ensemble”, Mol. Phys., Vol. 52, No. 2, pp. 255-268, (1984).

[37] W.G. Hoover, “Canonical dynamics: Equilibrium phase-space distributions”, Phys. Rev. A., Vol. 31, No. 3, pp. 1695-1697, (1985).

[38] M.A. Tschopp, D.E. Spearot and D.L. McDowell, “Atomistic simulations of homogeneous dislocation nucleation in single crystal copper”, Model. Simul. Mater. Sci. Eng., Vol. 15, No. 7, pp. 693-710, (2007).

[39] M. A. Tschopp and D.L. McDowell, “Influence of single crystal orientation on homogeneous dislocation nucleation under uniaxial loading”, J Mech Phys Solids., Vol. 56, No. 5, pp. 1806–1830, (2008).

[40] G. J. Ackland and A.P. Jones, “Applications of local crystal structure measures in experiment and simulation”, Phys. Rev. B., Vol. 73, No. 5, pp. 0541041-054111, (2006).

[41] C.L. Kelchner, S.J. Plimpton and J.C. Hamilton, “Dislocation nucleation and defect structure during surface indentation”, Phys. Rev. B., Vol. 58, No. 17, pp. 11085-11088, (1998).

[42] J. Wang, Z. Ren, S. Yang, J. Ning, S. Zhang and Y. Bian, “The influence of the strain rate and prestatic stress on the dynamic mechanical properties of sandstone- A case study from china”, Materials., Vol. 16, No. 9, pp. 3591-3605, (2023).

[43] N. Abbasnezhad, A. Khavandi, J. Fitoussi, H. Arabi, M. Shirinbayan and A. Tcharkhtchi, “Influence of loading conditions on the overall mechanical behavior of polyether-ether-ketone (PEEK)”, Int. J. Fatigue., Vol. 109, No. 4, pp. 83-92, (2018).

[44] X. Mao, A. Shi, R. Wang, J. Nie, G. Qin, D. Chen and E. Zhang, “The influence of copper content on the elastic modulus and antibacterial properties of Ti-13Nb-13Zr-xCu alloys”, MDPI : Metals, Vol. 12, No. 7, pp. 1132-1152, (2022).

[45] Z. Wang, B. Fu, Y. Wang, T. Dong, J. Li, G. Li, X. Zhao, J. Liu and G. Zhang, “Effect of Cu content on the precipitation behaviors, mechanical and corrosion properties of As-Cast Ti-Cu alloys”, Materials., Vol. 15, No. 5, pp. 1696-1712, (2022).

[46] Y. Xu, J. Jiang, Z. Yang, Q. Zhao, Y. Chen and Y. Zhao, “The effect of copper content on the mechanical and tribological properties of hypo-, hyper- and eutectoid Ti-Cu alloys”, Materials., Vol. 13, No. 15, pp. 3411-3423, (2020).

[47] J.W. Sim, J.H. Kim, C.H. Park, J.K. Hong, J.T. Yeom and S.W. Lee,“Effect of phase conditions on tensile and antibacterial properties of Ti-Cu alloys with Ti₂Cu intermetallic compound”, J. Alloys Compd., Vol. 926, No. 12, pp. 166170-166823, (2022).

[48] Y. Yuan, R. Luo, J. Ren, L. Zhang, Y. Jiang and Z. He, “Design of a new Ti-Mo-Cu alloy with excellent mechanical and antibacterial properties as implant materials“, Mater. Lett., Vol. 306, No.1, pp. 130875-130927, (2022).

[49] L. Raganya, N. Moshokoa, R. Machakha, B. Obadele and M. Makhatha, “Microstructure and tensile properties of heat-treated Ti-Mo alloys”, MATEC Web of Conferences, Vol. 370, No. 20, pp. 1-10, (2022).

[50] J. Li, X. Zang, W. Zhao, and X. Zhang, “Vacancy expansion in alpha-Ti under tensile loads at different strain rates with MD simulation”, JME., Vol. 7, No. 2, pp. 96-106, (2019).

[51] H.V. Swygenhoven, M. Spaczer, A. Caro and D. Farkas, “Competing plastic deformation mechanisms in nanophase metals“, Phys. Rev. B, Vol. 60, No. 1, pp. 22–25, (1999).

[52] R. Mohammdzadeh, “Analysis of plastic strain-enhanced diffusivitycin nanocrystalline iron by atomistic simulation”, J. Appl. Phys.. Vol 125, No. 3, pp. 135103, (2019).

[53] E.H.A.N. Ma’rifah, A. Supriyanto, T. Paramitha, H. Widiyandari, A. Purwanto, H.K.K. Aliwarga, “Titanium dioxide (TiO₂) doping copper (Cu) with annealing temperature variation as photoanode for dye-sensitized solar cells (DSSC)”, Vol. 465, No. 4, pp. 1-7, (2023).

[54] M. Jafari, A. Jahandoost, M. Vaezzadeh and N. Zarifi, “Effect of pressure on the electronic structure of hcp Titanium”, Condens. Matter Phys., Vol. 14, No. 2, pp. 1-7, (2011).

[55] M. Jafari, “Electronic Properties of Titanium using density functional theory. Iranian Journal of Science and Technology. Transaction A, Science., Vol. 36, No. 4, pp. 511-515 , (2012).

[56] H.C. Wu, A. Kumar, J. Wang, X.F. Bi, C.N. Tome, Z. Zhang and S.X. Mao, “Rolling-induced face centered cubic titanium in hexagonal close packed titanium at room temperature”, Sci Rep., Vol. 6, No. 4, pp. 24370-24378, (2016).

Name *

Email Address *

Affiliation *

Comments *

Security Code *

CAPTCHA Image