Article
Chemistry, Multidisciplinary
Gohar Ayub, Abdur Rauf, Mudasser Husain, Ali Algahtani, Vineet Tirth, Tawfiq Al-Mughanam, Abdulaziz H. Alghtani, Nourreddine Sfina, Nasir Rahman, Mohammad Sohail, Rajwali Khan, Ahmed Azzouz-Rached, Aurangzeb Khan, Nora Hamad Al-Shaalan, Sarah Alharthi, Saif A. Alharthy, Mohammed A. Amin
Summary: In this study, the properties of fluoroperovskites are computed and examined using density functional theory with different approximations. The lattice parameters and fundamental physical properties of TlXF3 (X = Be, Sr) ternary fluoroperovskite compounds are investigated. The results show that both compounds are insulators with stable and strong mechanical properties. Based on our computations, these compounds have potential applications in industry, providing a reference for future work.
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
L. Debache, Y. Medkour, F. Djeghloul, K. Haddadi, S. Berri, M. Kharoubi, N. Bouarissa, N. Guechi, A. Roumili
Summary: Ab initio calculations based on density functional theory are used to investigate the mechanical, electronic, optical and transport properties of Ca5Si2N6 and Sr5Ge2N6 nitrides. The results show that these compounds are thermodynamically stable, with Ca5Si2N6 having the best stability. The electronic properties reveal that these nitrides are semiconductors, with Ca5Si2N6 having a direct energy gap of 3.55 eV. The optical response analysis suggests potential applications for Ca5Si2N6 and Sr5Ge2N6, and the thermo-electric properties indicate that these nitrides are favorable candidates for thermoelectric applications at low and room temperatures.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Chemistry, Physical
Aleksandr Gusev
Summary: In this study, changes in elastic constants c(ij) of nonstoichiometric disordered cubic titanium carbide within the homogeneity interval were evaluated for the first time using a semiempirical method. It was found that the elastic stiffness constants c(ij) of disordered TiCy decrease as the titanium carbide composition deviates from stoichiometry, and the Vickers hardness H-V of titanium carbide increases non-linearly with growing relative carbon content y.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Nisar Ahmad Ganie, Shabir A. Mir, Dinesh C. Gupta
Summary: A thorough theoretical analysis using density functional theory (DFT) has been performed to investigate the general physical features of RbTaSi and RbTaGe alloys. It is found that these alloys have stable ferromagnetic phase and exhibit half-metallic nature, making them suitable for spintronic applications.
Article
Materials Science, Multidisciplinary
Murat Canli, Esin Ilhan, Nihat Arikan
Summary: This study conducted ab initio pseudopotential calculations on the structural, electronic, elastic, vibrational, and thermodynamic properties of the full-Heusler X2ScGa (X = Ir and Rh) alloys. The results revealed metallic behavior, mechanical stability, ductile structure, and anisotropic behavior in the alloys. Additionally, the alloys showed dynamic stability in the L2(1) phase and are potential candidates for industrial use.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Ceramics
Qian Chen, You Xie, Zhengxin Yan, Hengchang Wang, Fengying Fan, Jie Xu, Feng Gao
Summary: This study investigated nonstoichiometric rare-earth zirconate materials using first-principles calculations and solid-state reaction methods, and found that excess Gd3+ and Zr4+ can decrease the elastic properties and hardness of the materials, increase their ductility, and reduce the thermal conductivity.
CERAMICS INTERNATIONAL
(2023)
Article
Materials Science, Multidisciplinary
Hongchao Wang, Zhiping Li, Huiyang Gou, Faming Gao
Summary: The structural, electronic and mechanical properties of two novel superhard boron-carbon-nitride allotropies, oIm12-BCN and oPm12-BCN, were investigated using first-principles calculations. The results show that oIm12-BCN is energetically favorable and has a higher theoretical hardness than oPm12-BCN and most reported BCN phases. The failure mode in both allotropies is dominated by shear, with specific directions being the weakest.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Physics, Multidisciplinary
Jiuyu Sun, Cheng-Wei Lee, Alina Kononov, Andre Schleife, Carsten A. Ullrich
Summary: Linear-response time-dependent density-functional theory (TDDFT) can accurately describe excitonic features in the optical spectra of insulators and semiconductors. By utilizing real-time TDDFT, it is possible to model excitons and study femtosecond exciton dynamics following short-pulse excitations, with potential extensions into the nonlinear regime.
PHYSICAL REVIEW LETTERS
(2021)
Article
Physics, Multidisciplinary
Sara Chaba Mouna, Missoum Radjai, Abdelmadjid Bouhemadou, Djamel Houatis, Djamel Allali, Saber Saad Essaoud, Saad Bin-Omran
Summary: In this study, we used the ab initio pseudopotential plane wave approach to investigate the properties of BaXCl3 (X = Li, Na) perovskites under hydrostatic pressures. The results showed that both BaLiCl3 and BaNaCl3 perovskites remained mechanically stable up to 18 GPa and several important parameters were calculated. These findings provide a more comprehensive understanding of the structural and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under pressure.
Article
Physics, Applied
Peiju Hu, Xing Xie, Lingling Bai, Runqing Zhang, Xunjiang Zhang, Jiaying Sun, Huafeng Dong, Minru Wen, Fugen Wu
Summary: The stability of WC-type ReC has been found to be controversial. In this study, stable structures in the rhenium-carbon system were systematically searched and analyzed. Four stable phases were identified under the pressure range of 0-300 GPa, while WC-type ReC was found to be unstable. Among these structures, C2/m-Re3C, P2(1)/m-Re4C, and C2/m-Re5C2 were discovered to maintain stability under ambient pressure. Furthermore, P6(3)/mmc-Re2C exhibited the highest hardness of 31.5 GPa, followed by metastable P 6 over bar m 2-Re5C3 with a hardness of 29.3 GPa.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
F. Djeghloul, Y. Medkour, M. Kharoubi, N. Bouarissa, A. Roumili
Summary: The electronic structure, optical and thermodynamic properties of M3GeMgN4 (M = Sr or Ba) nitrides were investigated using first-principles calculations. The results show good agreement with experimental data in terms of equilibrium lattice parameters and inter-atomic bond-lengths. The compounds were found to be mechanically stable and elastically soft, ductile and anisotropic. Both Sr3GeMgN4 and Ba3GeMgN4 exhibit semiconductor behavior with respective energy gaps of 1.476 eV and 1.194 eV. The chemical bonding in these semiconductors is primarily covalent, originating from hybridized states of Ge-N and Mg-N. The nitrides display moderate dielectric properties and high absorbance in the visible and UV range, making them suitable for optoelectronic applications. Phononic dispersion curves confirm the dynamical stability of the crystals.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Physics, Applied
Shuo Huang, Jie Cheng, Lei Liu, Wei Li, Hongyun Jin, Levente Vitos
Summary: This work investigates the thermo-elastic properties of a group of rare-earth-free high-entropy alloys with hcp structures. It is found that these alloys exhibit high elastic isotropy and large elastic softening resistance. The calculated results are in good agreement with experimental measurements.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Aleksandr I. Gusev
Summary: For the first time, the elastic constants of ZrCy zirconium carbide are determined as functions of the carbon content y. The elastic stiffness constants of disordered ZrCy carbide decrease with the defectiveness of the carbon sublattice. An increase in the deviation from stoichiometry results in a slight decrease in elastic anisotropy. The Vickers hardness and Debye temperature of polycrystalline ZrCy carbide increase nonlinearly with increasing carbon content y.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2023)
Article
Chemistry, Physical
Sherif Abdulkader Tawfik, Phuoc Nguyen, Truyen Tran, Tiffany R. Walsh, Svetha Venkatesh
Summary: This study introduces novel machine learning features for predicting the elastic moduli of materials, enabling the identification of materials with high Vickers hardness. It successfully predicts the moduli for a range of materials and explores materials with interesting mechanical properties. A number of ultrahard compounds and ultralight magnesium alloys were identified based on the machine learning models.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
