Electronic and Surface Properties of Aluminum (111) Surface Modified by Interstitial and Substitutional Titanium Incorporation
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Abstract
This study investigates the influence of interstitial and substitutional titanium atoms on the electronic properties of aluminum surfaces using density functional theory (DFT). The study focuses on three variables: the presence and arrangement of Ti interstitials on the aluminum surface, the behavior of Ti substitutional and interstitial impurities, and the energetic stability and structural properties of these systems. Multiple DFT methods are employed to derive conclusions regarding the impact of these variables on the surface properties of aluminum. The study provides valuable insights into how different states of interstitial and substitutional Ti can alter the physical characteristics and performance behaviors of the aluminum surface. The understanding of these effects could enable engineers to design more efficient materials with enhanced properties suitable for various industries.
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Aditya, I. (2023). Electronic and Surface Properties of Aluminum (111) Surface Modified by Interstitial and Substitutional Titanium Incorporation. Indonesian Journal of Physics, 34(1), 11-18. https://doi.org/10.5614/itb.ijp.2023.34.1.3
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References
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[2] Premchand C., Manojkumar P., Lokeshkumar E., Rama Krishna L., Ravisankar B., Rameshbabu N.. Surface characteristics of AC PEO coatings fabricated on commercial Al alloys. Surface and Coatings Technology, 2022, 449, 128975. https://doi.org/10.1016/j.surfcoat.2022.128975https://doi.org/10.1007/BF01343196.
[3] Kaynak, Y., Tascioglu, E. Post-processing effects on the surface characteristics of Inconel 718 alloy fabricated by selective laser melting additive manufacturing. Prog Addit Manuf, 2020, 5, 221–234. https://doi.org/10.1007/s40964-019-00099-1
[4] Silvy, R. P., & Lageshetty, S. K.. Conversion of heavy gasoil into ultra-low sulfur and aromatic diesel over NiWRu/TiO2–γAl2O3 catalysts: Role of titanium and ruthenium on improving catalytic activity. 2020,https://scite.ai/reports/10.2516/ogst/2020084.
[5] Krawczyk, J., Bembenek, M., Frocisz, Ł., Śleboda, T., & Paćko, M.. The Effect of Sandblasting on Properties and Structures of the DC03/1.0347, DC04/1.0338, DC05/1.0312, and DD14/1.0389 Steels for Deep Drawing. Materials, 2021,14(13), 3540.. https://doi.org/10.3390/ma14133540.
[6] Kresse, G., and Hafner, J. Ab initio molecular dynamics for liquid metals. Physical Review B, 1993, 47, 558-561. https://doi.org/10.1063/1.5048148.
[7] Kresse, G., and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metalamorphous- semiconductor transition in germanium. Physical Review B (1994)., 49, 14251-14269.
[8] Kresse, G., and Furthmüller, J., Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B - Condensed Matter and Materials Physics, 1996, 54, 11169-11186.
[9] Kresse, G., and Furthmüller, J., Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B - Condensed Matter and Materials Physics, 1996, 54, 11169-11186.
[10] Kresse, G., and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B, 1999, 59(3), 1758-1775.
[11] Blöchl, P. E., Projector augmented-wave method. Physical Review B, 1994, 50, 17953-17979.
[12] Monkhorst, H. J., and Pack, J. D. Special points for Brillouin-zone integrations. Physical Review B, 1976, 13, 5188-5192.
[13] Perdew, J. P., Burke, K., and Ernzerhof, M. (1996, 10). Generalized Gradient Approximation Made Simple. Phys. Rev. Lett., 77(18), 3865-3868.
[14] Perdew, J. P., Burke, K., and Ernzerhof, M. (1997). Erratum: Generalized gradient approximation made simple (Physical Review Letters (1996) 77 (3865)). Physical Review Letters, 78, 1396.
[15] Grimme, S., Semiempirical GGA-type density functional constructed with a long-range dispersion correction. Journal of Computational Chemistry, 2006, 27, 1787-1799.
[16] Momma, K., and Izumi, F. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. Journal of Applied Crystallography, 2011, 44, 1272-1276.
[17] Henkelman, G., Arnaldsson, A., and Jónsson, H., A fast and robust algorithm for Bader decomposition of charge density. Computational Materials Science, 2006, 36, 354-360.
[18] Deringer VL, Tchougréeff AL, Dronskowski R. Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets. The journal of physical chemistry A., 2011,115(21):5461-6.
[19] Limas, N. G., and Manz, T. A. Introducing DDEC6 atomic population analysis: Part 2. Computed results for a wide range of periodic and nonperiodic materials. RSC Advances, 2016, 6, 45727-45747.
[20] Manz, T. A., and Limas, N. G., Introducing DDEC6 atomic population analysis: Part 1. Charge partitioning theory and methodology. RSC Advances, 2016, 6, 47771-47801.
[21] Zope, R. R., and Mishin, Y. Interatomic potentials for atomistic simulations of the Ti-Al system. Physical Review B - Condensed Matter and Materials Physics, 2003, 68.
[22] Iddir, H., Komanicky, V., Öǧüt, S., You, H., and Zapol, P. Shape of platinum nanoparticles supported on SrTiO3: Experiment and theory. The Journal of Physical Chemistry C, 2007, 111, 14782-14789.
[23] Sun, W., and Ceder, G., Efficient creation and convergence of surface slabs. Surface Science, 2013, 617, 53-59.
[24] De Waele, S., Lejaeghere, K., Sluydts, M., and Cottenier, S. Error estimates for density-functional theory predictions of surface energy and work function. Physical Review B, 2016, 94, 235418.
[25] Wang, J. W., and Gong, H. R., Adsorption and diffusion of hydrogen on Ti, Al, and TiAl surfaces. International Journal of Hydrogen Energy, 2014, 39, 6068-6075.
[26] Michaelson, H. B. The work function of the elements and its periodicity. Journal of Applied Physics, 1977, 48, 4729-4733.