Article
Physics, Condensed Matter
Yang Gao, Shu-Ming Chen, Shuo Cao, Shang-Zhou Zhang, Philippe Djemia, Qing-Miao Hu
Summary: This study investigates the phase stability, elastic modulus, and hardness of ternary nitride Ti1-xAlxN. It is found that the hardness increases with the Al content x. The cubic B1 structure is more stable for x < about 0.75, while the hexagonal structure (B4) is more stable for x > about 0.75. The composition dependent hardness and phase decomposition contribute to the convex shaped hardness curve of Ti1-xAlxN.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Materials Science, Multidisciplinary
Cihan Parlak
Summary: This study investigates the electronic and lattice properties of hexagonal SrGa2 binary system under external pressure using first-principles calculation methods. It examines fundamental quantities such as phonon dispersion curves, electronic band structures, Fermi surface topologies, and their relationship with the superconducting properties of SrGa2 material. Results show that information obtained directly from electronic band structures and Fermi surfaces is insufficient to explain the superconductivity phenomenon of these materials.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Crystallography
Longpeng Zhu, Jiong Wang, Chenchen Dong, Yong Du, Shun-Li Shang, Zi-Kui Liu
Summary: The influence of N atoms ordering in Ta2N compounds on their properties was investigated using first-principles calculations. Ta2N-II showed energetically favorable stability, stronger covalent bonding, higher resistance to deformation, and lower anisotropy compared to Ta2N-I.
Article
Materials Science, Multidisciplinary
Yiyang Li, Yonghua Duan, Mingjun Peng, Shanju Zheng
Summary: In this research, first-principles calculations were used to predict the structural electronic, elastic, and thermal properties of TM5Si3C (TM = Ti, Cr, Y) carbides. The results showed that Ti5Si3C, Cr5Si3C, and Y5Si3C are thermodynamically, dynamically, and mechanically stable. Ti5Si3C was found to be brittle, while Cr5Si3C and Y5Si3C were ductile. The anisotropy of elastic modulus and thermal conductivity was highest in Y5Si3C.
Article
Chemistry, Inorganic & Nuclear
Ali Algahtani, Naimat Ullah Khan, Javed Abdullah, Javed Iqbal, Vineet Tirth, Sherzod Abdullaev, Moamen S. Refat, Amnah Mohammed Alsuhaibani, A. M. A. Henaish, Abid Zaman, Hammad Fetooh
Summary: The present study investigated the spin polarization, structural, optical, and mechanical properties of KXF3 (X = Ir, Rh) compounds using FP-LAPW method within WIEN2K code. The results show that both compounds have stable cubic phase structures and exhibit dual metallic behavior. The study of band structure and density of states reveals that Ir and Rh elements are mainly responsible for the conducting behavior of the materials. Additionally, the compounds demonstrate good optical response and mechanical stability.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Wei Yu, Yunxuan Zhou, Xiaoyu Chong, Yan Wei, Changyi Hu, Aimin Zhang, Jing Feng
Summary: By using first principles calculations and density functional theory, this study investigated the effect of 33 alloying elements on the ductility of dilute Ir-based alloys, finding that most alloying elements are difficult to dissolve in the Ir matrix. A composition-dependent elastic properties model for Ir-X binary alloys was constructed, which can describe the properties of Ir-based multicomponent alloys.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Mohamed Barhoumi
Summary: Two-dimensional materials offer new opportunities for exploring material properties. The CaFCl thin film exhibits stable properties and a high band gap energy, making it suitable for electronic, optical, and solar device applications. External electric fields can alter the structure of the layer and decrease its band gap. The material also becomes translucent under certain excitation conditions. The study provides a comprehensive scheme for analyzing the elastic properties of the CaFCl layer and highlights its potential for nanophotonics and optoelectronics.
RESULTS IN PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Min Yang, Feng Wang, Wei Wang, Bo-chen Li, Ying An
Summary: In this study, the electronic, elastic, and thermodynamic properties of ternary magnesium-based alloys LaMgRe4 (Re = Co, Ni, Cu) were investigated using first-principles based density functional theory (DFT). The results showed that these alloys have stable formation enthalpy and conform to mechanical and dynamic stability.
Article
Materials Science, Multidisciplinary
Yizhe Liu, Xudong Zhang, Hanjia Bi, Xiaoqian Liu, Feng Wang
Summary: The study investigated the structural and thermodynamic properties of bismuth germanate ternary compounds, revealing that all compounds are stable thermodynamically and dynamically, with Cmc21-type Bi2GeO5 potentially exhibiting ductile characteristics while the rest are brittle.
Article
Materials Science, Multidisciplinary
Nguyen Thanh Tien, Pham Thi Bich Thao, Le Vo Phuong Thuan, Dao Hoang Chuong
Summary: First-principles calculations were used to study the structural, electronic, transport, and optical properties of defective sawtooth penta-graphene nanoribbons (D-SSPGNRs). The results suggest that these materials have potential for future optoelectronic devices, showing semiconducting behavior with confined electronic states in the band gap and diverse optical properties in different polarization directions.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Yongliang Yong, Xiaobo Yuan, Ruilin Gao, Song Hu, Zijia Zhao, Yanmin Kuang
Summary: This study presents a promising strategy for controllable repairing of monovacancies in BC3 monolayer using CO and BF molecules based on first-principles calculations. Two-step and three-step repairing processes were explored for C and B monovacancies, respectively, providing useful insights into the synthesis of perfect BC3 monolayers and proposing a strategy for repairing single vacancies.
RESULTS IN PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Rishikanta Mayengbam
Summary: Local density approximation was used to investigate the properties of ZnAl2Te4 defect chalcopyrite semiconductor under different pressures. The study revealed the electronic properties, elastic constants, and optical properties of the material, and obtained consistent results with previous studies.
Article
Materials Science, Multidisciplinary
Mohamed Barhoumi, Imen Said, Saidi Bouzidi, Moncef Said
Summary: Crystal defects play a significant role in determining important properties of crystalline solids like optical properties and conductivity. By studying the electronic band structure and optical properties of a 2D GaOF monolayer with and without defects, it was found that the presence of crystalline defects alters the material's conductivity and the influence of substitutional defects on reflectance spectra is greater than that of vacancy defects. This research opens up possibilities for nano-engineering defects to achieve desired properties related to bandgap changes and characterization of defect fingerprints through optical absorption estimations.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Yiming Ren, Yonghong Hu, Zhenglong Hu, Li Xue
Summary: The effects of Zn atoms on the electronic and optical properties of CuGaSe2 were investigated through first-principles calculations. It was found that the participation of Zn can improve the optical properties of solar cells.
RESULTS IN PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Pricila Betbirai Romero-Vazquez, Sinhue Lopez-Moreno, Daniel Errandonea
Summary: This study investigates the electronic, elastic, mechanical, and vibrational properties of tetragonal scheelite-type ATcO4 compounds using first-principles calculations. The results show that all compounds are elastic and dynamically stable. The properties of alkali-metal pertechnetates exhibit a linear trend with ionic radius. The increasing ionic radius leads to enhanced elastic anisotropy. TlTcO4 and AgTcO4 deviate slightly and significantly, respectively, from the observed linear trend in alkali-metal pertechnetates. The ATcO4 compounds are among the most compressible ABO4 ternary oxides.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Materials Science, Ceramics
Delin Pu, Yong Pan
Summary: Hydrogen and oxygen have a negative impact on the mechanical properties of high-temperature materials. In this study, the oxidation mechanism of Mo-Si-Al silicide was investigated through first-principles calculations. The results showed that the presence of Al improved the oxidation resistance of Mo5Si3 by enhancing the localized hybridization between Al and O atoms.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Physical
Yong Pan
Summary: This study predicts and investigates the structure, elastic, electronic, and thermodynamic properties of five novel monoclinic TMAl3 aluminides using first-principles calculations, revealing that some of the alloys exhibit high hardness and stability.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Delin Pu, Yong Pan
Summary: This study investigates the influence of high pressure on the structural stability, mechanical properties, and melting point of Mo5SiB2 using first-principles calculations. The results show that all Mo5SiB2 phases are thermodynamically stable and pressure significantly increases ductility and melting point. Additionally, pressure can adjust the localized hybridization between Mo, Si, and B atoms in Mo5SiB2.
Article
Energy & Fuels
Yong Pan
Summary: The influence of vacancies on the electronic and optical properties of alpha-Ga2O3 semiconductor was studied using first-principles calculations. The results demonstrated that vacancies have a significant impact on the band gap and optical properties of alpha-Ga2O3.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Delin Pu, Yong Pan
Summary: Transition metal silicides are promising advanced functional materials, and the addition of carbon element can improve their overall properties. Four novel TM5SiC2 ternary silicides were predicted, which exhibit better elastic and ductile behavior compared to TM5Si3.
Article
Chemistry, Physical
Ende Yu, Yong Pan
Summary: This study investigates the structural features and hydrogenation mechanisms of Li4BN3H10 and Rh4BN3H10 alkali metal hydrides using first-principles calculations. The results show that Li4BN3H10 and Rh4BN3H10 are thermodynamically and dynamically stable. The hydrogen storage mechanism of AM4BN3H10 hydride relies on the formation of [BH4] and [NH2] groups. The hybridization between B and H atoms in [BH4] and N and H atoms in [NH2] enables efficient hydrogen storage. Rb4BN3H10 exhibits better hydrogen release properties compared to Li4BN3H10 and Na4BN3H10 due to its narrower band gap. Overall, AM4BN3H10 hydride is a promising hydrogen storage material with high capacity.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Multidisciplinary
Yong Pan
Summary: We studied the effects of alloying elements (Cu, Ag, and Au) on the electronic and optical properties of α-Ga2O3 and found that Cu-doped α-Ga2O3 is more stable compared to Ag and Au doped α-Ga2O3. The alloying elements can expand the volume and lattice of α-Ga2O3 due to differences in valence electronic density. We demonstrated the ultraviolet properties of α-Ga2O3, but adding alloying elements shifts the band gap from the ultraviolet to visible light region and improves the storage optical properties of Ga2O3.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Materials Science, Multidisciplinary
Yong Pan, Xianju Zhang
Summary: Al5W compound is a promising high-temperature material with high melting point, good mechanical properties, and corrosion resistance. First-principles calculations were applied to study its structural stability, elastic properties, elastic anisotropy, and melting point. Two novel Al5W phases (orthorhombic and rhombohedral structures) were predicted, with hexagonal Al5W showing the best thermodynamic stability.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Chemistry, Physical
Yong Pan, Jiaxin Zhu
Summary: This study investigates the phase stability, mechanical and thermodynamic properties of Ti-V solid solutions using the DFT method. The results show that V(Ti) (ss) solid solution exhibits higher mechanical stability and better ductility, which is attributed to the localized hybridization between Ti(3d) and V(3d) in the Ti-V metallic bond.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Yong Pan
Summary: This study applies the first-principle method to investigate the structural stability, mechanical and thermodynamic properties of FeCrAl ternary alloy. The results show that the orthorhombic phase of FeCrAl exhibits better thermodynamic stability and higher elastic stiffness, indicating stronger volume deformation resistance.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Yong Pan
Summary: This study investigates the influence of refractory metals on the mechanical and thermodynamic properties of ZrAl2 high-temperature alloy through first-principles calculations. The results show that refractory metal doping enhances the stability and bulk modulus of ZrAl2, with the highest improvement observed in W-doped ZrAl2. Additionally, the refractory metals improve the isotropy and increase the melting point and Debye temperature of ZrAl2. The study concludes that W is an effective metal for improving the overall properties of ZrAl2 high-temperature alloy.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Yong Pan
Summary: This study investigates the oxidation behavior of Fe2CrAl ternary alloy using first-principles method, with a focus on the influence of vacancies. The results show that the Cr vacancy has the strongest effect on oxidation resistance, enhancing the localized hybridization between O and Al atoms and forming Al2O3 oxide.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Yong Pan
Summary: Mo3Al2C MAX phase is a promising high temperature ceramics with high temperature strength and excellent oxidation resistance. This study investigates the structural stability, mechanical and thermodynamic properties of TM3Al2C MAX phase using first-principles method.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Yong Pan
Summary: The structural configuration, hardness and bonding state of TiB4 tetraborides were studied using the first-principles method. A stable orthorhombic (Cmcm) TiB4 with a potential to be a superhard material was predicted based on the calculated lattice parameters and bond strength.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Ende Yu, Yong Pan
Summary: By constructing borophene/MoS2 heterojunctions, the catalytic performance in the hydrogen evolution reaction is improved with lower hydrogen adsorption energy, better exchange current, and overpotential. It also exhibits intense photoresponse in the ultraviolet light range and has potential in photocatalysis.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
