Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide

被引：1

作者：

Salikhodzha, Zhussupbek M. ^{[1
]}

Bairbayeva, Guldari B. ^{[1
]}

Kassymkhanova, Raigul N. ^{[1
]}

Konuhova, Marina ^{[2
]}

Zhangylyssov, Keleshek B. ^{[1
]}

Popova, Elena ^{[3
]}

Popov, Anatoli I. ^{[1
]}

机构：

[1] LN Gumilyov Eurasian Natl Univ, Inst Phys & Tech Sci, Fac Transport & Energy, 13 Kazhymukan St, Astana 010000, Kazakhstan

[2] Univ Latvia, Inst Solid State Phys, LV-1063 Riga, Latvia

[3] Univ Maryland, Dept Phys, College Pk, MD 20742 USA

来源：

CERAMICS-SWITZERLAND | 2025年 / 8卷 / 02期

关键词：

first-principles calculation; DFT; structural and electronic properties; elastic properties; cubic zirconia; GENERALIZED GRADIENT APPROXIMATION; 1ST PRINCIPLES CALCULATIONS; AB-INITIO CALCULATIONS; MECHANICAL-PROPERTIES; ELASTIC PROPERTIES; CRYSTAL-STRUCTURE; BAND-STRUCTURE; ZRO2; 1ST-PRINCIPLES; TEMPERATURE;

D O I：

10.3390/ceramics8020041

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

In this study, the structural, electronic, and elastic properties of cubic zirconium dioxide (c-ZrO2) were investigated using the Density Functional Theory (DFT) approach. Lattice parameter optimization revealed that the lattice constant is 5.107 & Aring;, the Zr-O bond length is 2.21 & Aring;, and the unit cell density is 6.075 g/cm3 for the B3LYP functional. The bandgap width was determined to be 5.1722 eV. The investigation of the elastic properties of the cubic ZrO2 crystal determined the Young's modulus, bulk modulus, Poisson's ratio, and hardness, which were found to be 315.91 GPa, 241 GPa, 0.282, and 13 (Hv), respectively, under zero external pressure. These results confirm the mechanical stability of ZrO2.

引用

页数：17

共 81 条

[1] Effect of irradiation temperature on the mobility of structural and vacancy defects in the damaged layer of Li2ZrO3 ceramics [J].

Abyshev, Bauyrzhan K. ;

Giniyatova, Sholpan G. ;

Kozlovskiy, Artem L. .

Optical Materials: X, 2024, 24

[2] Gamma rays mediated water splitting on nano-ZrO2 surface: Kinetics of molecular hydrogen formation [J].

Ali, Imran ;

Imanova, Gunel T. ;

Garibov, Adil A. ;

Agayev, Teymur N. ;

Jabarov, Sakin H. ;

Almalki, Abdulraheem SA. ;

Alsubaie, Abdullah .

RADIATION PHYSICS AND CHEMISTRY, 2021, 183

[3] Paramagnetic Defects and Thermoluminescence in Irradiated Nanostructured Monoclinic Zirconium Dioxide [J].

Ananchenko, Daria V. V. ;

Nikiforov, Sergey V. V. ;

Sobyanin, Konstantin V. V. ;

Konev, Sergey F. F. ;

Dauletbekova, Alma K. K. ;

Akhmetova-Abdik, Gulzhanat ;

Akilbekov, Abdirash T. T. ;

Popov, Anatoli I. I. .

MATERIALS, 2022, 15 (23)

[4] Ab initio structure modeling of ZrO2 nanosheets and single-wall nanotubes [J].

Bandura, Andrei V. ;

Evarestov, Robert A. .

COMPUTATIONAL MATERIALS SCIENCE, 2012, 65 :395-405

[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[6] Charge trapping and luminescence of the mixed size CsPbBr3 particles grown in one batch [J].

Buryi, Maksym ;

Babin, Vladimir ;

Decka, Katerina ;

Ridzonova, Katarina ;

Neykova, Neda ;

Hajek, Frantisek ;

Velkov, Zhivko ;

Remes, Zdenek ;

Tomala, Robert ;

Socha, Pawel ;

Bartosiewicz, Karol ;

Hostinsky, Tomas ;

Mosner, Petr ;

Yamamoto, Tomoyuki ;

Ma, Chong-Geng ;

Brik, Mikhail G. .

OPTICAL MATERIALS, 2024, 151

[7] Theoretical calculation and analysis of ZrO2 spherical nanometer powders [J].

Chang, Ying ;

Wang, Huihu ;

Zhu, Qinbiao ;

Luo, Ping ;

Dong, Shijie .

JOURNAL OF ADVANCED CERAMICS, 2013, 2 (01) :21-25

[8] A review of ZrO2 nanoparticles applications and recent advancements [J].

Chitoria, Aman K. ;

Mir, Arshid ;

Shah, M. A. .

CERAMICS INTERNATIONAL, 2023, 49 (20) :32343-32358

[9] Luminescence Properties of ZrO2: Ti Ceramics Irradiated with Electrons and High-Energy Xe Ions [J].

Dauletbekova, Alma ;

Zvonarev, Sergey ;

Nikiforov, Sergey ;

Akilbekov, Abdirash ;

Shtang, Tatiana ;

Karavannova, Natalia ;

Akylbekova, Aiman ;

Ishchenko, Alexey ;

Akhmetova-Abdik, Gulzhanat ;

Baymukhanov, Zein ;

Aralbayeva, Gulnara ;

Baubekova, Guldar ;

Popov, Anatoli I. .

MATERIALS, 2024, 17 (06)

[10] B3LYP and B3PW computations of BaSnO3 and BaZrO3 perovskite (001) surfaces [J].

Eglitis, R. I. ;

Popov, A. I. ;

Jia, Ran ;

Kruchinin, S. P. ;

Derkaoui, I. ;

Kabatas, M. A. Basyooni-M. .

LOW TEMPERATURE PHYSICS, 2024, 50 (10) :905-910

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