The Ab-Initio Investigation of Structural, Electronic, Mechanical, Dynamical and Thermodynamic Properties of Double Halide Cs2SrTaCl6, Cs2SrTaBr6, and Cs2BaTaBr6 Perovskites: A Dispersion Corrected DFT Study DOI
Malik Shafqat Hayat, R.M. Arif Khalil,

Rizwan Ul Hassan

и другие.

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2025, Номер unknown

Опубликована: Май 30, 2025

Язык: Английский

First-principles investigations on the elastic properties, thermodynamic properties, electronic structures and anisotropy sound velocity of AlTi3N, AlTi2N, AlTi4N3 and Al2Ti3N2 ternary nitrides DOI
Kun Wang, Xudong Zhang, Feng Wang

и другие.

Chemical Physics Letters, Год журнала: 2025, Номер unknown, С. 141930 - 141930

Опубликована: Фев. 1, 2025

Язык: Английский

Процитировано

7

New insight into the structural, hydrogen storage capacity, dehydrogenated mechanism and physical properties of Alkali metal AMAlH4 hydrides DOI
Yong Pan, Yunfeng Zhu

Journal of Alloys and Compounds, Год журнала: 2025, Номер 1021, С. 179661 - 179661

Опубликована: Март 10, 2025

Язык: Английский

Процитировано

6

The influence of Zr, Hf, Ti and Sc on the lattice vibration, mechanical, tensile stress-strain, electronic and optical properties of Al4C3 from first-principles calculations DOI
Dongyu Zheng, Kun Wang, Xudong Zhang

и другие.

Chemical Physics Letters, Год журнала: 2025, Номер unknown, С. 141935 - 141935

Опубликована: Фев. 1, 2025

Язык: Английский

Процитировано

1

Structural, elastic, optic, electronic, phonon, thermodynamic, and hydrogen storage properties of bialkali alanates M2LiAlH6 (M = Na, K) DOI
Çağatay Yamçıçıer, Cihan Kürkçü

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 135, С. 440 - 456

Опубликована: Май 9, 2025

Язык: Английский

Процитировано

1

Temperature dependence of structural, elastic and thermodynamic properties of X2PtH6 (X=Li and Na) from first principles calculation DOI
H. Ziani, A. Gueddim, N. Bouarissa

и другие.

Physica B Condensed Matter, Год журнала: 2025, Номер unknown, С. 417020 - 417020

Опубликована: Фев. 1, 2025

Язык: Английский

Процитировано

0

Exploring the structural,electronic, elastic and thermodynamic properties of TM5Sn2Si (TM=Nb, Cr, W, Mo, Ti, Re) based on first-principles calculations DOI
Na Zhu, Xudong Zhang, Feng Wang

и другие.

Journal of Physics and Chemistry of Solids, Год журнала: 2025, Номер unknown, С. 112639 - 112639

Опубликована: Фев. 1, 2025

Язык: Английский

Процитировано

0

First-principles investigation of structural, elastic, anisotropic, dynamic, electronic, thermo-physical, and optical properties of two-dimensional trigonal M2N (M = V, Nb, Ta) compounds for advanced technological applications DOI
Sümeyra Yamçıçıer

Physica B Condensed Matter, Год журнала: 2025, Номер unknown, С. 417070 - 417070

Опубликована: Фев. 1, 2025

Язык: Английский

Процитировано

0

Study of the Microstructure, Physical and Mechanical Properties of Zirconium Disilicide Ceramics: Synthesis, Experimental Characterization and Theoretical Calculations DOI

Shangzhou Liu,

Yongxin Hu,

Jianyi Ma

и другие.

Inorganic Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Апрель 3, 2025

Zirconium disilicide (ZrSi2) is often used in high-temperature applications due to its excellent mechanical properties and thermal stability. This study aims investigate the microstructure physical of ZrSi2 ceramics prepared under high-pressure (HPHT) sintering conditions. The research results show that density, Vickers hardness, fracture toughness ceramic sample reach 4.7 g/cm3, 10.547 GPa, 6.905 MPa·m1/2, respectively. It worth noting exhibits oxidation resistance starting temperature 1463 °C. experimentally measured diffusion coefficient 2.815 mm2/s, specific heat capacity 0.48 J/g·K, from which conductivity calculated be 6.354 W/m·K. first-principles calculation crystal structure has good dynamic stability, silicon atoms zirconium are connected by strong covalent bonds. At same time, obtained this experiment a uniform grain size distribution, high dislocation texture. crucial for preparation application ceramics.

Язык: Английский

Процитировано

0

The influence of Ce element doping on the mechanical properties of ZrO2 ceramic from first-principles calculations DOI
Jiao Wang,

Xun Yang,

X.K. Song

и другие.

Solid State Ionics, Год журнала: 2025, Номер 424, С. 116865 - 116865

Опубликована: Апрель 12, 2025

Язык: Английский

Процитировано

0

First-principles calculations of M2SB (M = Hf, Zr and Nb) under high pressure DOI
Shiyi Chen,

He Ma,

Xudong Zhang

и другие.

Physics Letters A, Год журнала: 2025, Номер unknown, С. 130551 - 130551

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

0