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FIRST-PRINCIPLES STUDY ON THE MECHANICAL PROPERTIES OF AL3NIP4 UNDER STRAIN

ABSTRACT
In this study, the mechanical properties of Al3NiP4 were calculated by applying uniaxial strain in the a-direction. It has been demonstrated that when the strain reaches 27%, the requisite mechanical stability condition is not met. Consequently, the mechanical properties of Al3NiP4 were examined exclusively within the strain range of 0% to 26%. The stress-strain curve of Al3NiP4 under uniaxial strain revealed that the application of strain in the a-direction resulted in significantly greater stress in the a-direction than in the b- and c-directions. When the strain in the a-direction is less than 18%, the stress-strain curve exhibits a linear pattern that is representative of the expected behavior. When the strain exceeds 18%, a slight non-linear phenomenon is observed. Among all deformations, Al3NiP4 exhibits elastic deformation without significant plastic deformation. Additionally, it was observed that stretching can modify the elastic modulus of Al3NiP4, enhance its Vickers hardness, and diminish its ductility. Our findings indicate that the mechanical properties of Al3NiP4 can be regulated by applying uniaxial strain, thereby expanding the scope of applications for Al3NiP4 materials.
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PAPER SUBMITTED: 2023-11-20
PAPER REVISED: 2024-07-14
PAPER ACCEPTED: 2024-07-15
PUBLISHED ONLINE: 2025-07-06
DOI REFERENCE: https://doi.org/10.2298/TSCI2503803C
CITATION EXPORT: view in browser or download as text file
THERMAL SCIENCE YEAR 2025, VOLUME 29, ISSUE Issue 3, PAGES [1803 - 1810]
REFERENCES
  1. Liovic, D., et al., Surface Roughness of Ti6Al4V Alloy Produced by Laser Powder Bed Fusion, Facta Universitatis Series: Mechanical Engineering, 22 (2024), 1, pp. 63-76
  2. Jiang, A. F., Chen, Y., First-Principles Study on the Mechanical Properties of Al1-xTMxP, Thermal Science, 28 (2024), 3A, pp. 2277-2285
  3. Liu, S., et al., Intrinsic Ferroelectric Switching from First Principles, Nature, 534 (2016), June, pp. 360-363
  4. Honkala, K., et al., Ammonia Synthesis from First-Principles Calculations, Science, 307 (2005), Jan., pp. 555-558
  5. Surthi, K. K., et al., SU8 Polymer Derived High Capacity and Performance Anode Material for Secondary and Flexible Li-Ion Batteries: Experimental and First Principle Study, Chemical Engineering Journal, 479 (2024), 147561
  6. Qian, M. Y., He, J.-H., Collection of Polymer Bubble As A Nanoscale Membrane, Surfaces and Interface, 28 (2022), 101665
  7. Zuo, Y. T., Liu, H. J., Is the Spider a Weaving Master or a Printing Expert? Thermal Science, 26 (2022), 3B, pp. 2471-2475
  8. Mehta, A., Helmicki, A. J., First Principles Based Approach to Modeling of Microfluidic Systems, Proc. Microfluidic Devices and Systems, 3515 (1998), 322087
  9. He, J.-H., et al., Piezoelectric Biosensor Based on Ultrasensitive MEMS System, Sensors and Actuators A: Physical, 376 ( 2024), 115664
  10. He, J.-H., Periodic Solution of a Micro-Electromechanical System, Facta Universitatis, Series: Mechanical Engineering, 22 (2024), 2, pp. 187-198
  11. 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
  12. 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
  13. Zhang, Y., et al., Half-Metallic Ferromagnetism in Cr-doped AlP-density Functional Calculations, Solid State Communications, 145 (2008), Mar., pp. 590-593
  14. Yang, R., et al., First-Principles Study on Phases of AlP, Solid State Communications, 267 (2017), Nov., pp. 23-28
  15. Yan, Z., et al., Ferromagnetism in Alkali-Metal-Doped AlP: An ab Initio Study, Computational Materials Science, 99 (2015), Mar., pp. 16-20
  16. Boutaleb, M., et al., Half-Metallic Ferromagnetic Properties of Cr- and V-doped AlP Semiconductors, Journal of Magnetism and Magnetic Materials, 397 (2016), Jan., pp. 132-138
  17. Akbari, A., et al., Tuning the Electronic and Optical Properties of XP (X = Al, Ga) Monolayer Semicon-ductors Using Biaxial Strain Effect: Modified Becke-Johnson Calculations, Chemical Physics Letters, 691 (2018), Jan., pp. 181-189
  18. Webster, L., Yan, J., Strain-Tunable Magnetic Anisotropy in Monolayer CrCl3, CrBr3, and CrI3, Physical Review B, 98 (2018), 144411
  19. Yang, J., et al., Tuning Magnetic Properties of Cr2M2C3T2 (M = Ti and V) Using Extensile Strain, Computational Materials Science, 139 (2017), Nov., pp. 313-319
  20. Jalilian, J., Naseri, M., Elastic, Electronic and Optical Properties of Cubic Mg2C Under Hydrostatic Pressure: Modified Becke-Johnson Calculations, Optik, 136 (2017), May, pp. 411-420
  21. Karimi, M. J., et al., Linear and Non-Linear Optical Properties of Multilayered Spherical Quantum Dots: Effects of Geometrical Size, Hydrogenic Impurity, Hydrostatic Pressure and Temperature, Journal of Luminescence, 145 (2014), Jan., pp. 55-60
  22. Lin, Y., et al., Effect of Fe Doping on Structural, Elastic and Electronic Properties of B2-ZrCu Phase Under Hydrostatic Pressure: A First-Principles Study, Materials Chemistry and Physics, 272 (2021), 124978
  23. Rezaei, G., et al., Electromagnetically Induced Transparency in a Two-Dimensional Quantum dot: Effects of Impurity, External Fields, Hydrostatic Pressure and Temperature, Physica E, 62 (2014), Aug., pp. 104-110
  24. Bao, L., et al., Revealing the Elastic Properties and Anisotropies of Mg2X (X = Si, Ge and Sn) with Different Structures from a First-Principles Calculation, Materials Today Communications, 24 (2020), 101337
  25. Kushwaha, A. K., et al., First Principles Investigations of Structural, Elastic, Mechanical, Electronic and Optical Properties of Triple Perovskite Ba2K2Te2O9, Physica B: Condensed Matter, 596 (2020), 412404
  26. Lakel, S., et al., Optical and Electronic Properties of BxAl1−xP Alloys: A First Principles Study, Optik 127 (2016), 8, pp. 3755-3761
  27. Wu, Z., et al., Crystal Structures and Elastic Properties of Superhard IrN2 and IrN3 from First Principles, Physical Review B, 76 (2007), 054115
  28. Mouhat, F., Coudert, F., Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems, Physical Review B, 90 (2014), 224104
  29. Li, L., et al., First-Principle Calculations of Structural, Elastic and Thermodynamic Properties of Fe-B Compounds, Intermetallics, 46 (2014), Mar., pp. 211-221
  30. 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
  31. Zhou, X., et al., Mechanical Properties and Electronic Structure of anti-ReO3 Structured Cubic Nitrides, M3N, of d Block Transition Metals M: An ab Initio Study, Journal of Alloys and Compounds, 595 (2014), May, pp. 80-86
  32. 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
  33. Ha, H., et al., Sensing Mechanism and Application of Mechanical Strain Sensor: A Mini-Review, Facta Universitatis-series Mechanical Engineering, 21 (2023), 4, pp. 751-772

2025 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