Abstract
The physical properties including thermodynamic and optical properties, electronic charge density, Fermi surface, Mulliken bond overlap population and Vickers hardness of newly synthesized MAX phase Hf2AlC and predicted Hf2AlN phase have been explored using density functional theory for the first time. We revisit lattice and elastic constants, band structure and density of states to weigh the reliability of our calculations. The mechanical and dynamical stabilities of these compounds have been ensured. The brittle nature of Hf2AlX (X = C and N) compounds is also confirmed by the Pugh (G/B > 0.57) and Poisson ratio (< 0.26). The electronic band structure and density of states show the metallic conductivity with foremost contribution of Hf-5d states at the Fermi level. The mixture of covalent, metallic and ionic bonding is ensured by Mulliken population and charge density mapping. Low Vicker hardness value indicates soft material and easily mechinable nature of the phases. The reflectivity curves show the maximum values of 93% at 10.3 eV and 99% at 13.7 eV for the compounds Hf2AlC and Hf2AlN, respectively, that endorse the capability of reducing solar heating of these compounds. Excellent correlations are also found in all physical properties of these compounds.
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References
H Nowotny Prog. Solid State Chem. 2 27 (1970).
M W Barsoum Prog. Solid State Chem. 28 201 (2001)
M W Barsoum MAX Phases: Properties of Machinable Ternary Carbides and Nitrides. (Germany, Wiley-VCH) (2013)
M W Barsoum and M Radovic Annu. Rev. Mater. Res. 41 195 (2011).
P Eklund, M Beckers, U Jansson, H Högberg and L Hultman Thin Solid Films 518 1851 (2010).
M Naguib, G Bentzel, J Shah and M Barsoum Mater Res Lett. 2 233 (2014).
D Horlait, S Grasso, A Chroneos and W E Lee Mater Res Lett. 4 137 (2016).
H Yoo, M W Barsoum and T El-Raghy Nature (London) 407 581 (2000).
T El-Raghyet and M W Barsoum J. Am. Ceram. Soc. 82 2855 (1999).
M W Barsoum, L Farber and T El-Raghy Metal. Mater. Trans. A 30 1727 (1999).
Z M Sun, H Hashimoto, Z F Zhang, S L Yang and S Tada Mater. Trans. 47 170 (2006).
P Finkel, M W Barsoum and T El-Raghy J. Appl. Phys. 87 1701 (2000).
M W Barsoum Physical properties of the MAX phases (Encyclopedia of Materials: Science and Technology, Elsevier, Amsterdam) (2009)
M Radovic, M W Barsoum, T El-Raghy and S M Wiederhorn J. Alloys Compds. 361 299 (2003).
C J Gilbert, D R Bloyer, M W Barsoum, T El-Raghy, A P Tomsia and R O Ritchie Script. Mater. 42 761 (2000).
M Sundberg, G Malmqvist, A Magnusson and T El-Raghy Ceram. Int. 30 1899 (2004).
Z M Sun Intern. Mater. Rev. 56 143 (2011)
C Hu, H Zhang, F Li, Q Huang and Y Bao Int J Refract Met Hard Mater. 36 300 (2013).
S Aryal, R Sakidja, M W Barsoum and W M Ching Phys. Status Solidi B 251 1480 (2014).
G Surucu, K Colakoglu, E Deligoz and N Korozlu J. Electron. Mater. 45 4256 (2016).
X He, Y Bai, C Zhu, Y Sun, M Li and M W Barsoum Comput. Mater. Sci. 49 691 (2010).
A Chowdhury, M A Ali, M M Hossain, M M Uddin, S H Naqib and A K M A Islam Phys. Status Solidi B 255 1700235 (2017).
A Talapatra, T Duong, W Son, H Gao, M Radovic and R Arróyave Phys. Rev. B 94 104106 (2016).
M A Ali, M T Nasir, M R Khatun, A K M A Islam and S H Naqib Chin. Phys. B 25 103102 (2016).
G Qing-He et al. Comput. Mater. Sci. 118 77 (2016).
M A Ali, M S Ali and M M Uddin Ind. J. Pur. Appl. Phys. 54 386 (2016).
M Ashton, R G Hennig, S R Broderick, K Rajan and S B Sinnott Phys. Rev. B 94 054116 (2016).
J Zhu, A Chroneos and U Schwingenschlögl Phys. Status Solidi RRL 9 726 (2015).
Z Sun, D Music, R Ahuja, S Li and J M Schneider Phys. Rev. B 70 092102 (2004).
H Nowotny Angew. Chem. 11 906 (1972)
T El-Raghy, S Chakraborty and M W Barsoum J. Eur. Ceram. Soc. 20 2619 (2000).
W Jeitschko, H Nowotny and F Benesovsky Monatsh Chem. 94 1201 (1963).
B Daoudi, A Yakoubi, L Beldi and B Bouhafs Acta Mater. 55 4161 (2007).
D J Tallman, B Anasori and M W Barsoum Mater. Res. Lett. 3 115 (2013).
M Naguib, V N Mochalin, M W Barsoum and Y Gogotsi Adv. Mater. 26 992 (2014).
M Naguib et al. Adv. Mater. 23 4248 (2011)
M Khazaei, M Arai, T Sasaki, M Estili and Y Sakka J. Phys. Condens. Matter. 26 505503 (2014).
G Surucu, A Gencer, X Wang and O Surucu J. Alloys Compd. 819 153256 (2020).
P Chakraborty, A Chakrabarty, A Dutta and T Saha-Dasgupta Phys. Rev. Mater. 2 103605 (2018).
A Gencer and G Surucu Mater. Res. Express. 5 076303 (2018).
T Rackl and D Johrendt Solid State Sci. 106 106316 (2020).
G Surucu Mater. Chem. Phys. 203 106 (2018)
M A Ali, M M Hossain, A K M A Islam and S H Naqib, https://arxiv.org/abs/2009.05707v1
G Surucu and A Erkisi Mater. Res. Express 4 106520 (2017).
A Bouhemadou High Pressure Res. 28 45 (2008)
T Lapauw et al. Inorg. Chem. 55 10922 (2016)
A H Reshak, Z Charifi and H Baaziz J. Phys. Condens. Matter 20 325207 (2008).
M Xu, S Wang, G Yin, J Li, Y Zheng, L Chen and Y Jia Appl. Phys. Lett. 89 151908 (2006).
C Li, B Wang, Y Li and R Wang J. Phys. D: Appl. Phys. 42 065407 (2009).
Y L Du, Z M Sun, H Hashimoto and W B Tian Mater. Trans. 50 2173 (2009).
M C Payne, M P Teter, D C Allan, T A Arias and J D Joannopoulos Rev. Mod. Phys. 65 1045 (1992).
M D Segall et al. J. Phys.: Condens. Matter 14 2717 (2002)
J P Perdew and K Ernzerof Phys. Rev. Lett. 77 3865 (1996).
D Vanderbilt Phys. Rev. B 41 7892 (1990)
H J Monkhorst J. Pack, Phys. Rev. 13 5188 (1976)
T H Fischer and J Almlöf J. Phys. Chem. 96 9768 (1992).
M Born Math. Proc. Camb. Philos. Soc. 36 160 (1940)
M Magnuson and M Mattesini Thin Solid Films 621 108 (2017).
P Ravindran, L Fast, P A Korzhavyi, B Johnnsson and J Wills O Eriksson J. Appl. Phys. 84 4891 (1998).
R Hill Proc. Phys. Soc. London A 65 349 (1952)
A A Maradudin and E W Montroll G H Weiss and I P Ipatova Theory of Lattice Dynamics in the Harmonic Approximation. (New York: Academic Press) (1971)
S F Pugh Philos. Mag. 45 823 (1954)
I N Frantsevich, F F Voronov and S A Bokuta Naukova Dumka (Kiev) pp. 60 (1983)
V V Bannikov, I R Shein and A L Ivanovskii Phys. Stat. Sol. (RRL) 3 89 (2007)
H Fu, D Li, F Peng, T Gao and X Cheng Comput. Mater. Sci. 44 774 (2008).
H M Ledbetter J. Phys. Chem. 6 1181 (1977)
S I Ranganathan and M Ostoja-Starzewski Phys. Rev. Lett. 101 055504 (2008).
M A Ali, M A Hadi, M M Hossain, S H Naqib and A K M A Islam Physica Status Solidi B 254 1700010 (2017).
F Ernst, M Ruhle (eds.) High-Resolution Imaging and Spectrometry of Materials (Berlin: Springer) (2003)
J S Tse J. Superhard Materials 32 177 (2010)
J Haines, J M Leger and G Bocquillon Annu. Rev. Mater. Res. 31 1 (2001).
F M Gao Phys. Rev. B 73, 132104 (2006)
Y H Gou, L Hou, J Zhang and F M Gao Appl. Phys. Lett. 92 24190 (2008).
P Li, G Gao, Y Wang and Y Ma J. Phys. Chem. C 114 21745 (2010).
M A Omar Elementary Solid State Physics: Principles and Application (Addison-Wesley, Massachusetts) (1975)
K Refson, S J Clark and P R Tulip Phys. Rev. B 73 155114 (2006).
Materials Studio CASTEP Manual & Accelrys http://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/content/modules/castep/thcastepthermo.htm (2010)
S Baroni, S de Gironcoli, A D Corso and P Gianozzi Rev. Mod. Phys. 73 515 (2001).
P Debye Ann. Phys. (Leipzig) 39 789 (1912)
A T Petit and P L Dulong Ann. Chem. Phys. 10 395 (1981).
O L Anderson J. Phys. Chem. Solids 24 909 (1963)
S Li, R Ahuja, M W Barsoum, P Jena and B Johansson Appl. Phys. Lett. 92 221907 (2008).
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Uddin, M.M., Ali, M.A., Hossain, M.M. et al. Comparative study of predicted MAX phase Hf2AlN with recently synthesized Hf2AlC: a first principle calculations. Indian J Phys 96, 1321–1333 (2022). https://doi.org/10.1007/s12648-021-02050-z
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DOI: https://doi.org/10.1007/s12648-021-02050-z