The Stability and Electronic and Thermal Transport Properties of New Tl-Based MAX-Phase Compound Ta2TlX (X: C or N)
Youcef Rached
Département des Sciences de la Matière, Faculté des Sciences et Technologie, Université de Tissemsilt, Tissemsilt, 38000 Algeria
Laboratoire d’Etudes Physique des Matériaux, Université des Sciences et de Technologies USTO-MB, El M’Naouar Oran, 31000 Algeria
Search for more papers by this authorAhmed Arab Ait Belkacem
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorDjamel Rached
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorCorresponding Author
Habib Rached
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Department of Physics, Faculty of Exact Sciences and Informatics, Hassiba Benbouali University of Chlef, Ouled Fares, 02000 Chlef, Algeria
Search for more papers by this authorMessaoud Caid
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Département des Sciences Exactes, École Normale Supérieure de Bou Saâda, Bou Saâda, 28001 M'sila, Algeria
Search for more papers by this authorMostefa Merabet
Département des Sciences de la Matière, Faculté des Sciences et Technologie, Université de Tissemsilt, Tissemsilt, 38000 Algeria
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorSalaheddine Benalia
Département des Sciences de la Matière, Faculté des Sciences et Technologie, Université de Tissemsilt, Tissemsilt, 38000 Algeria
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorLakhdar Djoudi
Département des Sciences de la Matière, Faculté des Sciences et Technologie, Université de Tissemsilt, Tissemsilt, 38000 Algeria
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorImad Eddine Rabah
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorMohamed Rabah
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorYoucef Rached
Département des Sciences de la Matière, Faculté des Sciences et Technologie, Université de Tissemsilt, Tissemsilt, 38000 Algeria
Laboratoire d’Etudes Physique des Matériaux, Université des Sciences et de Technologies USTO-MB, El M’Naouar Oran, 31000 Algeria
Search for more papers by this authorAhmed Arab Ait Belkacem
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorDjamel Rached
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorCorresponding Author
Habib Rached
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Department of Physics, Faculty of Exact Sciences and Informatics, Hassiba Benbouali University of Chlef, Ouled Fares, 02000 Chlef, Algeria
Search for more papers by this authorMessaoud Caid
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Département des Sciences Exactes, École Normale Supérieure de Bou Saâda, Bou Saâda, 28001 M'sila, Algeria
Search for more papers by this authorMostefa Merabet
Département des Sciences de la Matière, Faculté des Sciences et Technologie, Université de Tissemsilt, Tissemsilt, 38000 Algeria
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorSalaheddine Benalia
Département des Sciences de la Matière, Faculté des Sciences et Technologie, Université de Tissemsilt, Tissemsilt, 38000 Algeria
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorLakhdar Djoudi
Département des Sciences de la Matière, Faculté des Sciences et Technologie, Université de Tissemsilt, Tissemsilt, 38000 Algeria
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorImad Eddine Rabah
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorMohamed Rabah
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 Algeria
Search for more papers by this authorAbstract
Herein, a comprehensive computational investigation of the stability and mechanical, electronic, and thermal transport properties of two new Tl-based MAX-phase compounds Ta2TlC and Ta2TlN is presented. The negative values of the formation energy ensure the chemical stability of the materials. Moreover, the analysis of phonon dispersion and elastic constants shows that the compounds are dynamically and mechanically stable. From the electronic structures, the miss of bandgap at the Fermi level reveals the metallic nature of the compounds, and state densities indicate the difference between the conductivities of the two compounds. Furthermore, interestingly low thermal conductivities are obtained for both compounds. Finally, the ambition is that this report will inspire new theoretical and experimental studies on these compounds.
Conflict of Interest
The authors declare no conflict of interest.
Open Research
Data Availability Statement
The data that support the findings of this study are available from the corresponding author upon reasonable request.
References
- 1 A. Azouz-Rached, H. Rached, M. Haque Babu, Tariq Hadji, D. Rached, Int. J. Quantum Chem. 2021, 121, 26770.
- 2 M. W. Barsoum, in MAX Phases: Properties of Machinable Ternary Carbides and Nitrides, Wiley-VCH Verlag GmbH & Co, Weinheim, Germany 2013.
- 3 Y. Katoh, L. L. Snead, T. Cheng, C. Shih, W. D. Lewis, T. Koyanagi, T. Hinoki, C. H. Henager Jr., M. Ferraris, J. Nucl. Mater. 2014, 448, 497.
- 4 A. Azzouz Rached, M. A. Hadi, H. Rached, T. Hadji, D. Rached, A. Bouhemadou, J. Alloys Compd. 2021, 885, 160998.
- 5 S. Ahmed, M. Zafar, M. Shakil, M. A. Choudhary, M. R.-U.-R. Hashmi, Int. J. Modern Phys. B 2016, 30, 1650243.
- 6 S. Ahmed, M. Zafar, M. Shakil, M. A. Choudhary, Chin. Phys. B 2016, 25, 036501.
- 7 S. Ahmed, M. Zafar, M. Shakil, M. A. Choudhary, Condens. Matter Phys. 2015, 18, 23601.
- 8 S. S. A. Gillani, T. Zeeshan, A. Maqsood, M. Shakil, M. Rizwan, R. Ahmad, S. Waseem, Mater. Sci. Eng. B 2021, 271, 115261.
- 9 M. Shakil, A. Akram, I. Zeba, R. Ahmad, S. Sagillani, M. Gadhi, Mater. Res. Express 2020, 7, 025513.
- 10 M. Zafar, S. Ahmed, M. Shakil, M. A. Choudhary, Chin. Phys. B 2014, 23, 106108.
- 11 M. W. Barsoum, Prog. Solid State Chem. 2000, 28, 201.
- 12 W. Jeitschko, H. Nowotny, F. Benesovsky, Monatshefte Chem. 1963, 94, 672.
- 13 M. W. Barsoum, T. El-Raghy, J. Am. Ceram. Soc. 1996, 79, 1953.
- 14 J. Gonzalez-Julian, T. Go, D. E. Mack, R. Vaßen, Surf. Coat. Technol. 2018, 340, 17.
- 15 T. El-Raghy, M. W. Barsoum, A. Zavaliangos, S. R. Kolidindi, J. Am. Ceram. Soc. 1999, 82, 2855.
- 16 M. W. Barsoum, D. Brodkin, T. El-Raghy, Scr. Mater. 1997, 36, 535.
- 17 A. Gencer, G. Surucu, Mater. Res. Express 2018, 5, 076303.
- 18 G. Surucu, A. Gencer, X. Wang, O. Surucu, J. Alloys Compd. 2020, 819, 153256.
- 19 A. Bouhemadou, R. Khenata, M. Chegaar, Eur. Phys. J. B 2007, 56, 209.
- 20 M. R. Khatun, M. A. Ali, F. Parvin, A. K. M. A. Islam, Results Phys. 2017, 7, 3634.
- 21 A. Azzouz-Rached, H. Rached, I. Ouadha, D. Rached, A. Reggad, Mater. Chem. Phys. 2021, 260, 124189.
- 22 P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G. K. H. Madsen, L. D. Marks, J. Chem. Phys. 2020, 152, 074101.
- 23 J. P. Perdew, S. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
- 24 P. Hohenberg, W. Kohn, Phys. Rev. 1964, 136, B864.
- 25 M. Jamal, M. Bilal, I. Ahmed, S. Jalali-Asadabadi, J. Alloys Compd. 2018, 735, 569.
- 26 S. Baroni, S. de Gironcoli, A. Dal Corso, P. Giannozzi, Rev. Mod. Phys. 2001, 73, 515.
- 27 M. D. Segall, Philip J. D. Lindan, Matt J. Probert, Chris J. Pickard, Phil J. Hasnip, S. J. Clark, M. C. Payne, J. Phys.: Condens. Matter 2002, 14, 2717.
- 28 G. Surucu, M. Isik, A. Candan, X. Wang, H. H. Gullu, Physica B 2020, 587, 412146.
- 29 M. Shakil, A. Rehman, M. I. Khan, S. S. A. Gillani, M. Zafar, M. A. Gadhi, M. Rafique, Z. A. Alrowaili, Z. M. M. Mahmoud, M. S. Al-Buriahi, Phys. Scr. 2022, 97, 055703.
- 30 F. D. Murnaghan, Proc. Natl. Acad. Sci. USA 1944, 30, 244.
- 31 I. R. Shein, A. L. Ivanovskii, Physica B 2013, 410, 42.
- 32 G. Hug, Phys. Rev. B 2006, 74, 184113.
- 33 G. Hug, M. Jaouen, M. W. Barsoum, Phys. Rev. B 2005, 71, 024105.
- 34 W. Voigt, in Lehrbuch der Kristallphysik, Teubner, Leipzig 1928.
- 35 R. Hill, Proc. Phys. Soc. A 1952, 65, 349.
- 36 A. Reuss, ZAMM-J. Appl. Math. Mech. 1929, 9, 49.
- 37 F. Mouhat, F.-X. Coudert, Phys. Rev. B 2014, 90, 224104.
- 38 S. F. Pugh, Philos. Mag., Ser. 7 1954, 45, 823.
- 39 L. Bao, D. Qu, Z. Kong, Y. Duan, Solid State Sci. 2019, 98, 106027.
- 40 I. Ouadha, H. Rached, A. Azzouz Rached, A. Reggad, D. Rached, Comput. Condens. Matter 2020, 23, 00468.
- 41 G. Surucu, C. Kaderoglu, E. Deligoz, H. Ozisik, Mater. Chem. Phys. 2017, 189, 90.
- 42 R. Gaillac, P. Pullumbi, F.-X. Coudert, J. Phys.: Condens. Matter 2016, 28, 275201.
- 43 M. W. Qureshi, X. Ma, G. Tang, R. Paudel, Materials 2020, 13, 5148.
- 44 G. A. Slack, J. Phys. Chem. Solids 1973, 34, 321.
- 45 G. A. Slack, in Solid State Physics: Advances in Research and Applications (Eds: H. Ehrenreich, F. Seitz, D. Turnbull), Academic Press, New York 1979.
- 46 T. Jia, G. Chen, Y. Zhang, Phys. Rev. B 2017, 95, 155206.
- 47 Y. Xiao, C. Chang, Y. Pei, D. Wu, K. Peng, X. Zhou, S. Gong, J. He, Y. Zhang, Zhi Zeng, L.-D. Zhao, Phys. Rev. B 2016, 94, 125203.
