THERMAL SCIENCE

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Ai-Feng Jiang

,

Yu Chen

FIRST-PRINCIPLES STUDY ON THE MECHANICAL PROPERTIES OF AL1-XTMXP

ABSTRACT
Using first-principles calculations, the mechanical properties of orthorhombic phase Al1-xTMxP (x = 0.0625, 0.125, 0.25; TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) crystals were studied. By analyzing the mechanical stability, it was found that Al0.75Zn0.25P is mechanical unstable, and the rest all mechanical stable. The mechanical properties of Al1-xTMxP were studied, including Bulk modulus, shear modulus, Young's modulus, Poisson's ration, ductility, Vickers hardness, and elastic anisotropy. It was found that Al0.75Ni0.25P has the largest Bulk modulus, the largest Poisson's ratio. Al0.75Ni0.25P has the smallest shear modulus, the smallest Young's modulus and the smallest Vickers hardness. The Al0.75Ni0.25P has the best ductility. Al0.75Ni0.25P and Al0.75Cu0.25P show strong elastic anisotropy, and the Al0.75Cu0.25P has the largest elastic anisotropy. Through the study of the mechanical properties of Al1-xTMxP, it was found that doping Ni into AlP is an effective means to tune its mechanical properties.
KEYWORDS
first-principles, mechanical stability, Elastic modulus, Vickers hardness
PAPER SUBMITTED: 2023-01-14
PAPER REVISED: 2023-08-01
PAPER ACCEPTED: 2023-08-05
PUBLISHED ONLINE: 2024-05-18
DOI REFERENCE: https://doi.org/10.2298/TSCI2403277J
CITATION EXPORT: view in browser or download as text file
THERMAL SCIENCE YEAR 2024, VOLUME 28, ISSUE Issue 3, PAGES [2277 - 2285]
REFERENCES
  1. Sun, J. P., Stability and Electronic Structures of Single-Walled Alp Nanotubes by First Principle Study, Procedia Engineering, 15 (2011), Dec., pp. 5062-5066
  2. Yang, R., et al., First-Principles Study on Phases of AlP, Solid State Communications, 267 (2017), Nov., pp. 23-28
  3. Zhang, Y., Possible Room Temperature Ferromagnetism in Cadoped AlP: First-Principles Study, Journal of Magnetism and Magnetic Materials, 342 (2013), Sept., pp. 35-37
  4. Liang, P., et al., The Half Metallic Property and Electronic Structure of the Ti Doped AlP Systems Investigated by First Principle, Journal of Magnetism and Magnetic Materials, 355 (2014), Apr., pp. 295-299
  5. Kervan, S., Kervan, N., First-Principles Study on Half-Metallic Ferromagnetism in the Diluted Magnetic Semiconductor (DMS) Al1−xMnxP Compounds, Journal of Magnetism and Magnetic Materials, 382 (2015), May, pp. 63-70
  6. Yan, Z., et al., Ferromagnetism in Alkali-Metal-Doped AlP: An ab Initio Study, Computational Materials Science, 99 (2015), Mar., pp. 16-20
  7. Lakel, S., et al., Optical and Electronic Properties of BxAl1−xP Alloys: A First Principles Study, Optik 127 (2016), 8, pp. 3755-3761
  8. Wang, S., et al., Room-Temperature Ferromagnetism in Alkaline-Earth-Metal Doped AlP: First-Principle Calculations, Computational Materials Science, 142 (2018), Feb., pp. 338-345
  9. Liu, C., et al., Two-Dimensional Tetragonal AlP Monolayer: Strain-Tunable Direct-Indirect Band-Gap and Semiconductor-Metal Transitions, Journal of Materials Chemistry C, 24 (2017), 5, pp. 5999-6004
  10. Akbari, A., et al., Tuning the Electronic and Optical Properties of XP (X = Al, Ga) Monolayer Semiconductors Using Biaxial Strain Effect: Modified Becke-Johnson Calculations, Chemical Physics Letters, 691 (2018), Jan., pp. 181-189
  11. Chen, Y., et al., Enhanced Optical Absorption in Visible Range in Mn Doped AlP: A Density Functional Theory Study, Journal of Magnetism and Magnetic Materials, 457 (2018), July, pp. 13-16
  12. Zhang, Y., et al., Half-Metallic Ferromagnetism in Cr-doped AlP-Density Functional Calculations, Solid State Communications, 145 (2008), 11-12, pp. 590-593
  13. Sajjad, M., et al., First Principles Study of Structural, Elastic, Electronic and Magnetic Properties of Mn-doped AlY (Y = N, P, As) Compounds, Journal of Magnetism and Magnetic Materials, 390 (2015), Sept., pp. 78-86
  14. Togo, A., Tanaka, I., First Principles Phonon Calculations in Materials Science, Scripta Materialia, 108 (2015), Nov., pp. 1-5
  15. Chettri, B., et al., First Principle Insight into Co-doped MoS2 for Sensing NH3 and CH4, Facta Universitatis Series: Mechanical Engineering, 35 (2022), 1, pp. 43-59
  16. Chen, G. Y., et al., First-Principles Study of Calcium-Based Sulfur Fixers and Their Products, Thermal Science, 26 (2022), 5A, pp. 3843-3857
  17. Grimme, S., et al., Effect of the Damping Function in Dispersion Corrected Density Functional Theory, Journal of Computational Chemstry, 32 (2011), 7, pp. 1456-1465
  18. Segall, M. D., et al., First-Principles Simulation: Ideas, Illustrations and the CASTEP Code, Journal of Physics-Condensed Matter, 14 (2002), 11, pp. 2717-2744
  19. Clark, S. J., et al., First Principles Methods Using CASTEP, Zeitschrift fur Kristallographie, 220 (2005), 5-6, pp. 567-570
  20. Perdew, J. P., et al., Generalized Gradient Approximation Made Simple, Physical Review Letters, 77 (1996), 18, pp. 3865-3868
  21. Ernzerhof, M., Scuseria, G. E., Assessment of the Perdew-Burke-Ernzerhof Exchange-Correlation Functional, Journal of Chemical Physics, 110 (1999), 11, pp. 5029-5036
  22. Wu, Z., et al., Crystal structures and Elastic Properties of Superhard IrN2 and IrN3 from First Principles, Physical Review B, 76 (2007), Aug., pp. 054115 (1)-054115 (15)
  23. Mouhat, F., Coudert F., Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems, Physical Review B, 90 (2014), Dec., pp. 224104 (1)-224104 (4)
  24. Li, L., et al., First-Principle Calculations of Structural, Elastic and Thermodynamic Properties of Fe-B Compounds, Intermetallics, 46 (2014), Mar., pp. 211-221
  25. Li, L. H., et al., First-Principle and Molecular Dynamics Calculations for Physical Properties of Ni-Sn Alloy System, Computational Materials Science, 99 (2015), Mar., pp. 274-284
  26. Chen, X.-Q., et al., Modeling Hardness of Polycrystalline Materials and Bulk Metallic Glasses, Intermetallics, 19 (2011), 9, pp. 1275-1281
  27. Shao, P., et al., Structural, Electronic and Elastic Properties of the Shape Memory Alloy NbRu: First-Principle Investigations, Journal of Alloys and Compounds, 695 (2017), Feb., pp. 3024-3029
  28. Li, Y., et al., Ultrafine and Polar ZrO2-inlaid Porous Nitrogen-Doped Carbon Nanofiber as Efficient Polysulfide Absorbent For High-Performance Lithium-Sulfur Batteries with Long Lifespan, Chemical Engineering Journal, 349 (2018), Oct., pp. 376-387
  29. Chen, M. Y., et al., Nanofiber Template-Induced Preparation of ZnO Nanocrystal and Its Application in Photocatalysis, Scientific Reports, 11 (2021), Oct., 21196
  30. He, C. H., et al., Taylor Series Solution for fractal Bratu-type Equation Arising in Electrospinning Process, Fractals, 28 (2020), 1, 2050011
  31. He, J.-H., et al., The Maximal Wrinkle Angle During the Bubble Collapse and Its Application to the Bubble Electrospinning, Frontiers in Materials, 8 (2022), 800567
  32. Qian, M. Y., He, J.-H., Collection of Polymer Bubble as a Nanoscale Membrane, Surfaces and Interface, 28 (2022), 101665
  33. Zuo, Y. T., Liu, H. J., Is the Spider a Weaving Master or a Printing Expert? Thermal Science, 26 (2022) , 3B, pp. 2471-2475
  34. Liu, H. Y., et al., Interaction of Multiple Jets in Bubble Electrospinning, Thermal Science, 27 (2023), 3A, pp. 1741-1746
  35. Li, X. X., et al., Temperature-Dependent Capillary Rise and Its Effects on Fabric Cleaning and Permeability, Thermal Science, 27 (2023), 3A, pp. 1915-1920
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First-principles study on the mechanical properties of Al1-xTMxP

© 2024 Society of Thermal Engineers of Serbia. Published by the Vinča Institute of Nuclear Sciences, National Institute of the Republic of Serbia, Belgrade, Serbia. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution-NonCommercial-NoDerivs 4.0 International licence