Investigation of the pressure dependent physical properties of MAX phase Ti2AlX (X = B, C, and N) compounds: A first-principles study
6 affiliations
- 1Department of Mathematics and Natural Sciences, BRAC University, Dhaka-1212, Bangladesh
- 2Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong, 4318, Bangladesh
- 3Advanced Computational Materials Research Laboratory, Department of physics, Chittagong University of Engineering and Technology (CUET), Chattogram-4349, Bangladesh
- 4Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram-4349, Bangladesh
- 5Department of Physics, Rajshahi College, Rajshahi, Rajshahi 6100, Bangladesh
- 6Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh
Abstract
The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first-time applying density functional theory (DFT). The optimized lattice parameters are in good agreement with the existing literature. The metallic character of the phases is supported by the Fermi level overlap of the conduction band and valence band. All three compounds are structurally, mechanically, and dynamically stable at ambient pressure and at pressures up to 10 GPa. The materials are brittle in nature at 0 GPa and start exhibiting ductility at around 8 GPa, confirmed by both Pugh’s and Poisson’s ratios. All three compounds possess good level of hardness. The compounds have moderate machinability. The Debye temperature, phonon thermal conductivity, and melting temperature are moderate; with the highest value observed for Ti2AlN. The lattice thermal conductivity decreases with increasing pressure (up to 10 GPa) and temperature (up to 1500 K). Directional anisotropies in mechanical, optical, and thermal features are at moderate level for all three MAX phases. All the compounds under study exhibit potential as promising TBC (thermal barrier coating) materials. They are also suitable for optical applications.
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BibTeX
@article{naher2026investigation,
title = {{Investigation of the pressure dependent physical properties of MAX phase Ti2AlX (X = B, C, and N) compounds: A first-principles study}},
author = {M. I. Naher and Mufrat Montasir and M.Y.H. Khan and M. A. Ali and Md. Monir Hossain and Md. Mohi Uddin and M. Z. Hasan and M.A. Hadi and Saleh Hasan Naqib},
journal = {Results in Materials},
year = {2026},
month = jun,
doi = {10.1016/j.rinma.2026.100982},
url = {https://doi.org/10.1016/j.rinma.2026.100982},
note = {CC BY-NC-ND},
}
RIS
TY - JOUR
TI - Investigation of the pressure dependent physical properties of MAX phase Ti2AlX (X = B, C, and N) compounds: A first-principles study
AU - M. I. Naher
AU - Mufrat Montasir
AU - M.Y.H. Khan
AU - M. A. Ali
AU - Md. Monir Hossain
AU - Md. Mohi Uddin
AU - M. Z. Hasan
AU - M.A. Hadi
AU - Saleh Hasan Naqib
PY - 2026
DA - 2026/06/01
JO - Results in Materials
DO - 10.1016/j.rinma.2026.100982
UR - https://doi.org/10.1016/j.rinma.2026.100982
AB - The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first-time applying density functional theory (DFT). The optimized lattice parameters are in good agreement with the existing literature. The metallic character of the phases is supported by the Fermi level overlap of the conduction band and valence band. All three compounds are structurally, mechanically, and dynamically stable at ambient pressure and at pressures up to 10 GPa. The materials are brittle in nature at 0 GPa and start exhibiting ductility at around 8 GPa, confirmed by both Pugh’s and Poisson’s ratios. All three compounds possess good level of hardness. The compounds have moderate machinability. The Debye temperature, phonon thermal conductivity, and melting temperature are moderate; with the highest value observed for Ti2AlN. The lattice thermal conductivity decreases with increasing pressure (up to 10 GPa) and temperature (up to 1500 K). Directional anisotropies in mechanical, optical, and thermal features are at moderate level for all three MAX phases. All the compounds under study exhibit potential as promising TBC (thermal barrier coating) materials. They are also suitable for optical applications.
SN - 2590-048X
ER -