Article
Chemistry, Physical
Saveer Ahmad Khandy, Thamraa Alshahrani, H. I. Elsaeedy, Dinesh C. Gupta
Summary: In this study, the structural stability, elastic constants, electronic structures, and transport properties of Cs2GeMnI6 and Cs2GeNiI6 double perovskite structures were investigated using Density Functional Theory (DFT) and quantum mechanical calculations. The results showed promising properties for potential applications in spin-based and thermoelectric technologies.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Rui-Zhou Zhang, Xing-Hao Cui, Hong-Ling Cui, Xiao-Hong Li
Summary: The electronic and magnetic properties of Sc2CF2 and its doped compounds were investigated using first-principles calculations. The results show that certain doping elements can enhance the stability of the material and induce semiconductor-metal transition or semimetallic properties. In addition, some dopants also lead to significant magnetism. Charge transfer and other properties such as effective mass and electron localization were also analyzed.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Inorganic & Nuclear
Xiao-Min Zhang, Bin Li
Summary: This paper investigates the properties of NdNiO2 under pressure between 0 and 20 GPa, revealing that the ground state is the C-AFM phase. Additionally, it is found that the local magnetic moment of Nd remains around 3.0 mu(B) regardless of pressure or magnetic structure.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Chemistry, Physical
Kai Xiong, Lingjie Yang, Fang Wang, Shunmeng Zhang, Lei You, Haijun Wu, Yong Mao
Summary: In this work, the effects of nitrogen (N) on the material properties of the newly-developed high-entropy carbonitrides (HECNs) were systematically studied. The results showed that increasing N content exacerbates lattice distortion, increases mass density and ductility, but decreases lattice parameter, mechanical properties, and thermal conductivity. The addition of N promotes charge transfer between metal and non-metal elements, but weakens metal-carbon and metal-nitrogen bonds.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
M. E. A. Miloudi, Y. Liu, Y. Ge, Y. Ren, O. Ouadah
Summary: The electronic, magnetic, and optical properties of AA-SnS2 bilayers doped with transition metals were investigated using density functional theory. Different transition metals prefer to occupy different sites, with single-doped systems exhibiting magnetic ground states and binary-doped systems showing varying magnetic ground states. Transition metal doping significantly modifies the optical properties of AA-SnS2 bilayers.
SURFACES AND INTERFACES
(2021)
Article
Chemistry, Physical
A. Musial, W. Marciniak, Z. Sniadecki, M. Werwinski, P. Kuswik, B. Idzikowski, M. Kolodziej, A. Grabias, M. Koppcewicz, J. Marcin, J. Kovac
Summary: In this study, (Fe0.7Co0.3)(2)B alloys doped with W and Re were investigated using a combination of first-principles calculations and experimental methods. The computational analysis showed that only the Re-doped sample exhibited a significant increase in magnetocrystalline anisotropy. Experimental results revealed that isothermal annealing increased the coercive field of all samples, and annealing at 750 degrees C significantly improved the saturation magnetization values. Mössbauer spectroscopy showed a reduction in hyperfine field due to the presence of Co atoms and the formation of additional defect positions by Re and W.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
Amir Aliakbari, Peiman Amiri
Summary: This paper investigates the structural, electronic, elastic, phononic, and thermal properties of YC in rock-salt (B1) and CsCl (B2) phases. Results show that B1 phase is more stable than B2 phase, which is considered as unstable at ambient pressure. Phonon dispersion curves reveal stability of B2 phase under high pressure, while elastic constants and Poisson's ratio indicate the metallic behavior of B1 phase.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Mingluo Cheng, Minjie Liang, Haihong Liao
Summary: In this study, interfacial models of Ni3Al-Ni3Ta with different stacking methods were constructed using density functional theory calculations. The results showed that the Ni3Ta slab model terminated by Ni atoms formed the Ni3Al-Ni3Ta(001) interface model well. The analysis of atomic density of states and differential charges indicated the presence of chemical bonds and local orbital hybridization in the interface model. Phonon calculations verified the kinetic stability of the interface and provided thermodynamic properties of the interface and the two phases.
Article
Materials Science, Multidisciplinary
Thi Thu Ha Nguyen, Mane Sahakyan, Vinh Hung Tran
Summary: In this study, ab-initio calculations were performed to investigate the structural, spin arrangement properties, and electronic properties of Ba2TiMnO6 double perovskite. The results showed that Ba2TiMnO6 has an antiferromagnetic structure with ordered magnetic moments. It was also found to be a direct band gap semiconductor. The effects of different parameters on the energy gap were examined and compared to previous literature findings.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
A. Vijay, G. Thamizharasan, R. D. Eithiraj
Summary: First-principles calculations were performed on anti-fluorite type cubic V2Se compound using WIEN2k to study its structural, electronic, and magnetic properties. The material was found to be more stable in the ferromagnetic state and exhibited metallic behavior.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Tran Yen Mi, Nguyen Duy Khanh, Rajeev Ahuja, Nguyen Thanh Tien
Summary: By using first-principles calculations, the study systematically investigated the structural and electronic properties of the buckled SiC2 pentagon-based nanoribbons. It was found that the SS-ribbon achieved the greatest thermal and dynamic stability, while the energy gaps were primarily influenced by competition in edge structures, finite size confinements, and asymmetry of chemical bonds.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Energy & Fuels
De-Yuan Hu, Xian-Hao Zhao, Tian-Yu Tang, Li-Min Lu, Li Li, Li-Ke Gao, Yan-Lin Tang
Summary: Lead-free double perovskites Rb2SeI6 and K2SeI6 have been studied in detail for their structural, electronic, and optical properties using first-principles calculations. The calculated band gap values indicate that they are suitable for use as photosensitive materials in solar cells due to their stability, small effective mass of electrons and holes, and excellent light absorption properties, especially in the visible light range. These findings suggest a great application potential for Rb2SeI6 and K2SeI6 in the absorption layer of solar cells.
Article
Materials Science, Multidisciplinary
De-Yuan Hu, Xian-Hao Zhao, Tian-Yu Tang, Li-Min Lu, Li Li, Li-Ke Gao, Yan-Lin Tang
Summary: Lead-free double perovskites Cs2CuBiX6 were studied for their structural, elastic, electronic, and optical properties using first-principles calculations. The results show that these materials are thermodynamically stable, appropriate for use in solar cells due to their band gaps and light absorption characteristics.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
L. L. Rusevich, E. A. Kotomin, A. I. Popov, G. Aiello, T. A. Scherer, A. Lushchik
Summary: The effects of nitrogen impurities on the properties of diamond were studied, showing that nitrogen defects do not affect the tan delta in the far IR region used in diamond windows in fusion reactors.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Physics, Applied
Huai-Yong Zhang, Yun-Dong Guo, Shuo Min, Chang-You Ma, Jian Li
Summary: The crystal structure of tungsten monocarbide (WC) is studied at different pressures from 0 to 650 GPa through first principles calculations, revealing the stability of the experimental hP2-WC structure and the discovery of a new stable hP4-WC phase. The hP4-WC phase is found to be dynamically stable and may serve as a potential hard material with a high bulk modulus. The temperature-pressure phase boundary of WC is obtained, showing the transition pressures between different phases as functions of temperature.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Geochemistry & Geophysics
J. Zhou, E. Pan, M. Bevis
Summary: This study presents exact asymptotic solutions for static deformation caused by a concentrated or point-like dislocation in a spherical, layered, elastic, isotropic and self-gravitating Earth. These solutions are helpful in evaluating Green's functions series, particularly near the point dislocation or source. Comparison with results obtained from the analytical dual variable and position (DVP) method confirms the convergence of DVP results to exact asymptotic solutions.
GEOPHYSICAL JOURNAL INTERNATIONAL
(2021)
Article
Engineering, Multidisciplinary
A. Vattre, E. Pan
Summary: Three-dimensional exact solutions for temperature and thermoelastic stresses in multilayered anisotropic plates are derived using the extended Stroh formalism and the Eringen nonlocal elasticity theory. The study reveals significant differences in residual stress fields in graphite fiber-reinforced epoxy matrix composites predicted by the classical elasticity theory when nonlocal effects are considered.
INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE
(2021)
Article
Engineering, Multidisciplinary
Mehdi Raoofian-Naeeni, Morteza Eskandari-Ghadi, Ernian Pan
Summary: This paper presents an exact closed-form solution of three-dimensional transient Green's functions at the free surface of a constrained transversely isotropic half-space for an arbitrarily oriented surface point force of Heaviside time variation. The solution highlights the distinct features of body waves and Rayleigh surface wave in displacement components, showcasing the effects of material anisotropy. Additionally, the radial and angular displacements due to horizontal point force exhibit a special disturbance proportional to the inverse square of epicentral distance and varying linearly with time, a feature unique to transversely isotropic materials.
INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE
(2021)
Article
Mechanics
Jan Sladek, Vladimir Sladek, Miroslav Repka, Ernian Pan
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2020)
Article
Mechanics
A. Vattre, E. Pan, V. Chiaruttini
Summary: A fully coupled thermoelastic framework is formulated to study the free vibration response of anisotropic multilayered plates in three dimensions. The study provides detailed analysis of the thermal and mechanical properties of the laminated plates, and reveals the significant impact of environmental temperature and interfacial imperfections on the natural frequencies and vibration modes of the structures. Through modal stress analysis, potential fatigue hotspots in dynamic structures can be identified and used to guide the structural design of composite laminates in aircraft and spacecraft.
COMPOSITE STRUCTURES
(2021)
Article
Engineering, Multidisciplinary
Ernian Pan
Summary: In this paper, analytical time-dependent Green's functions in a two-dimensional, anisotropic elastic, and infinite solid are derived using the Stroh formalism and the Cauchy's residue theorem. The final expressions of the Green's function are simple finite line integrals from 0 to 2 pi, applicable for various types of time-dependent line forces and general space-dependence. Numerical examples demonstrate the effects of source types and material anisotropy on the Green's functions.
ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS
(2021)
Article
Geochemistry & Geophysics
Jiangcun Zhou, Ernian Pan, Michael Bevis
Summary: The study presents a theory of modern, thermally induced deformation in a realistic Earth, utilizing the heat conduction equation coupled with standard elastic deformation theory to construct a boundary-value problem. The accurate and stable dual variable and position propagating matrix technique is introduced to solve the problem, with thermal load Love numbers defining displacements and potential changes. Results show substantial differences when using a homogeneous spherical Earth model compared to a more realistic Earth model for simulating thermally induced deformation.
GEOPHYSICAL JOURNAL INTERNATIONAL
(2021)
Article
Mathematics, Applied
Tuoya Sun, Junhong Guo, E. Pan
Summary: A mathematical model is proposed for the nonlocal vibration and buckling of embedded two-dimensional decagonal quasicrystal layered nanoplates. The exact solutions obtained can accurately predict the nature frequencies and critical loads, providing a useful tool for tuning the properties of these materials for coating plate structures.
APPLIED MATHEMATICS AND MECHANICS-ENGLISH EDITION
(2021)
Article
Engineering, Multidisciplinary
Mehdi Raoofian-Naeeni, Morteza Eskandari-Ghadib, Ernian Pan
Summary: This paper derives analytical forms of transient surface Green's functions excited by a general dynamic pulse buried in a constrained transversely isotropic half-space. The response functions for the constrained material are extracted using available solutions in Hankel-Laplace transformed domain, and the motion of different stress waves in the material is clearly illustrated. The study shows the relevance of this constrained TI material in engineering applications and its relation to the physics of TI materials.
INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE
(2021)
Article
Engineering, Mechanical
Ru Tian, Guoquan Nie, Jinxi Liu, Ernian Pan, Yuesheng Wang
Summary: This paper investigates the propagation characteristics of Rayleigh waves in surface acoustic wave devices composed of zinc oxide piezoelectric semiconductor thin films and diamond elastic half-space, analyzing their wave speed, dispersion curves, and attenuation. The study also explores the effects of steady-state carrier density, thin-film thickness, and biasing electric field on the maximum speed of Rayleigh waves and the interaction of different modes, providing theoretical guidance for the design of PSC surface acoustic wave devices.
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2021)
Article
Engineering, Multidisciplinary
S. Ali Faghidian, Krzysztof Kamil Zur, Ernian Pan, Jinseok Kim
Summary: The paper presents the mixture stress gradient theory of elasticity, which unifies classical elasticity theory and stress gradient theory, rigorously formulates the boundary-value problem of functionally graded nano-bars, and determines the constitutive law of the axial force field with proper non-standard boundary conditions. By using numerical and analytical methods, the effectiveness of the established theory in characterizing the size-dependent response of functionally graded structural elements is demonstrated.
ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS
(2022)
Article
Engineering, Multidisciplinary
Ernian Pan, Chih-Ping Lin, Jiangcun Zhou
Summary: This paper introduces a new approach based on Fourier-Bessel series system and the dual variable and position method for time-harmonic loading over layered elastic half-spaces. By separating and solving normal and shear deformations, the new vector function system shows promising computational efficiency.
ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS
(2021)
Article
Materials Science, Multidisciplinary
Jan Sladek, Vladimir Sladek, Miroslav Repka, Ernian Pan
Summary: A gradient theory is used in the mechanical constitutive equations for piezoelectric semiconductor nanostructures, taking into account strain gradients, high-order stresses, and electric displacements in an advanced continuum model. The finite element method requires C-1 continuous interpolations or a mixed formulation due to the presence of second-order derivatives on elastic displacements. A mixed FEM is developed from the principle of virtual work, demonstrating the significant impact of flexoelectricity on induced electric potential and current in piezoelectric semiconductor nanostructures through numerical examples.
JOURNAL OF INTELLIGENT MATERIAL SYSTEMS AND STRUCTURES
(2022)
Editorial Material
Engineering, Multidisciplinary
Yijun Liu, Ernian Pan, Marc Bonnet
ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS
(2022)
Article
Acoustics
Feng Zhu, Ernian Pan, Zhenghua Qian
Summary: This paper investigates the acoustic vibration of hexagonal nanoparticles by obtaining a first-order differential equation for a layered sphere and utilizing the propagation matrix method. A new root-searching algorithm is used to compare solutions and demonstrate that increasing the sublayer number approximates the exact solution. The study validates the formulation and program and explores the effects of material anisotropy, damping, and core-shell imperfect interface on vibration characteristics in nanoparticles.
JOURNAL OF VIBRATION AND ACOUSTICS-TRANSACTIONS OF THE ASME
(2021)
