Tungsten trioxide (WO3) is mainly studied as an electrochromic material and received attention due to N-type oxide-based semiconductors. The magnetic, structural, and optical behavior of pristine WO3 and gadolinium (Gd)-doped WO3 are being investigat...
In this theoretical study, the electronic, structural, and optical properties of copper-doped zinc oxide (CZO) were investigated using the full-potential linearized enhanced plane wave method (FP-LAPW) based on the density functional theory (DFT). Th...
Sanicro 25 austenitic heat-resistant steel is expected to be used in superheaters and reheaters for ultra-supercritical power plants above 600 °C due to its excellent structural stability and high temperature mechanical properties. In this paper,...
Greenhouse gases emitted by the aluminum electrolysis industry have brought great challenges to environmental protection. To address this problem, understanding the micro-generation mechanism of greenhouse gases in the electrolysis process is of grea...
In order to understand the mechanism of hydrogen interaction on the surface of a plutonium–gallium system, the adsorption and dissociation behaviors of hydrogen molecules on the surface of a plutonium–gallium system were studied using the...
Understanding the mechanism of hydrogen embrittlement (HE) of austenitic steels and developing an effective strategy to improve resistance to HE are of great concern but challenging. In this work, first-principles studies were performed to investigat...
Much effort has been made for MoS2/CDs heterostructure application in the field of photocatalysts. However, the impacts of functional groups of CDs on the properties of the heterostructure are ambiguous. Here, the impacts of hydroxyl, carbonyl, and c...
We report the interaction between gas molecules (NO2 and NH3) and the SnSe2 monolayers with vacancy and dopants (O and N) for potential applications as gas sensors. Compared with the gas molecular adsorbed on pristine SnSe2 monolayer, the Se-vacancy...
Changes in the atomic and electronic structure of silicon carbide 3C-SiC (β-SiC), resulting from lead adsorption, were studied within the density functional theory. The aim of the study was to analyze the main mechanisms occurring during the cor...
The structures and electronic properties of monolayer arsenene doped with Al, B, S and Si have been investigated based on first-principles calculation. The dopants have great influences on the properties of the monolayer arsenene. The electronic prop...
Based on the density functional theory (DFT), the electronic properties of O-doped pure and sulfur vacancy-defect monolayer WS2 are investigated by using the first-principles method. For the O-doped pure monolayer WS2, four sizes (2 × 2 × 1, 3 × 3 ×...
Monolayer molybdenum disulfide (MoS2) has obtained much attention recently and is expected to be widely used in flexible electronic devices. Due to inevitable bending in flexible electronic devices, the structural and electronic properties would be i...
We have simulated BiCoO
As a novel two-dimensional (2D) material, black phosphorene (BP) finds wide applications in gas adsorption and detection devices due to its distinctive optical, thermoelectric, and surface properties. However, numerous studies have demonstrated that...
We investigated the electronic and magnetic properties of bulk and monolayer CrSi2 using first-principle methods based on spin-polarized density functional theory. The phonon dispersion, electronic structures, and magnetism of bulk and monolayer CrSi...
AlCoCrFeNi high-entropy alloys (HEAs) are promising materials due to their exceptional mechanical properties and thermal stability. This study employs first-principles calculations based on density functional theory (DFT) to investigate the phase sta...
In this work, the interface bonding properties of Al2O3/CoCr metal matrix composites were calculated using first principles after Al2O3 was added to traditional CoCr alloys. The phase and microstructure of the CoCr alloy and the Al2O3/CoCr metal matr...
Detecting and monitoring air-polluting gases such as carbon monoxide (CO), nitrogen oxides (NOx), and sulfur oxides (SOx) are critical, as these gases are toxic and harm the ecosystem and the human health. Therefore, it is necessary to design high-pe...
High-performance tracking trace amounts of NO2 with gas sensors could be helpful in protecting human health since high levels of NO2 may increase the risk of developing acute exacerbation of chronic obstructive pulmonary disease. Among various gas se...
Ni58Cr32Fe10-based alloys, such as Alloy 690 and filler metal 52 (FM-52), suffer from ductility dip cracking (DDC). It is reported that decreasing the stacking fault energy (SFE) of these materials could improve the DDC resistance of Alloy 690. In th...
Two-dimensional materials present abundant novel properties when used in advanced applications, which develops considerable focus. In this investigation, the first-principles calculations are explored to study the structural characteristic of the mon...
The new three-dimensional structure that the graphene connected with SWCNTs (G-CNTs, Graphene Single-Walled Carbon Nanotubes) can solve graphene and CNTs′ problems. A comprehensive study of the mechanical and electrical performance of the junctions w...
This study investigates the stability, electronic structure, and optical properties of the GaN/g-C3N4 heterojunction using the plane wave super-soft pseudopotential method based on first principles. Additionally, an external electric field is employe...
As industry continues to develop rapidly, the greenhouse effect is becoming increasingly severe. CO2, CH4, and N2O are the three primary greenhouse gases, making their effective monitoring a crucial step in reducing emissions. This paper investigates...
A successful application of a hot dip coating process that coats aluminum (Al) on aluminum nitride (AlN) ceramics, revealed that Al had a perfect wettability to the ceramics under specific circumstances, which was different from previous reports. In...
The surface corrosion of plutonium in air is mainly the result of the interaction with O2 and H2O in air. In this paper, the co-adsorption behavior of O2 and H2O on a δ-Pu (100) surface is studied by the first-principle method. Two different cases of...
The structural, electronic, and optical properties of pure and Ce-doped BaTiO3 were investigated based on first-principle calculation. Here, we concentrate on understanding the effect of the substitution of Ce for Ba and Ti sites in the equilibrium l...
The sintering of osmium is critical for the preparation of raw material targets for film coating, which is the main application area of osmium. In order to get a better understanding of the intrinsic mechanism of densification of osmium, a serial stu...
In order to obtain a high-performance heat-resistant Mg alloy during the rheo-rolling process, the electronic structure, elastic constants, binding energy and thermodynamic properties of the MgSnLa compounds were conducted by first-principle calculat...
For theoretical designing of full-Heusler based spintroinc materials, people have long believed in the so-called Site Preference Rule (SPR). Very recently, according to the SPR, there are several studies on XA-type Hafnium-based Heusler alloys X2YZ,...
This study employs first-principles calculations combined with the Special Quasirandom Structure (SQS) technique to investigate the impact of three interstitial elements C, N, and O, on the mechanical properties and stacking fault energy (SFE) of NiC...
Van der Waals (vdW) heterostructures, typically composed of two-dimensional (2D) atomic layers, have attracted significant attention over the past few decades. Their performance is closely dependent on their composition and interlayer interactions. I...
A density functional theory (DFT) study has been carried out on transition metal phosphates with olivine structure and formula LiMPO4 (M = Fe, Mn, Co, Ni) to assess their potential as cathode materials in rechargeable Li-ion batteries based on their...
Since the commercial applications of rare earth magnesium alloys are increasing gradually, there are considerable advantages to developing lower cost and higher performance magnesium alloys with high abundance rare earth (RE) elements. However, the a...
The scavenging and detection of sulfur hexafluoride (SF6) decomposition products (SO2, H2S, SO2F2, SOF2) critically matters to the stable and safe operation of gas-insulated switchgear (GIS) equipment. In this paper, the Rh-doped nitrogen vacancy bor...
A Stanene, is a two-dimensional material composed of tin atoms arranged in a single hexagonal layer, in a manner similar to graphene. First principle studies based on density functional theory were performed to investigate the effects of hydrogenatio...
The magnetic properties were investigated for C- and P-implanted MgO single crystals, which were irradiated by 80 keV C and P ions with the dose of 3 × 1017 ions/cm2. The magnetic properties of pristine MgO were apparently changed by C and P io...
The contents of alkali and alkaline earth metals are higher in Zhundong coal, and there are serious problems of slagging and fouling during the combustion process. Therefore, it is of great significance to reveal the mechanism of slagging and fouling...
In this study, the interactions of magnesium (Mg) atom and Mg(001) surface with different metal-atom-doped graphene were investigated using a density functional theory (DFT) method. For the interactions of magnesium with Al-, Mn-, Zn-, and Zr-doped a...
First-principle density functional theory simulations have been performed to predict the electronic structures and optoelectronic properties of ultrathin indium tin oxide (ITO) films, having different thicknesses and temperatures. Our results and ana...
Using the first-principles calculation, two doping two-dimensional (2D) BN (boron nitride) polymorphs are constructed in this work. The two doping 2D BN polymorphs B5N6Al and B5N6C sheets are thermally stable under 500 K. All the B6N6, B5N6Al, and B5...
Herein, the adsorption characteristics of graphene substrates modified through a combined single manganese atom with a vacancy or four nitrogen to CH2O, H2S and HCN, are thoroughly investigated via the density functional theory (DFT) method. The adso...
The hydrogen storage properties of pristine β12-borophene and Li-decorated β12-borophene are systemically investigated by means of first-principles calculations based on density functional theory. The adsorption sites, adsorption energies, electronic...
Electronic and magnetic properties of Ga14N16−nGd2Cn monolayers are investigated by means of the first principle calculation. The generalized gradient approximation (GGA) of the density functional theory with the on-site Coulomb energy U was consider...
We present here an ab initio study under the framework of the Density Functional Theory of the Ca3Y2Ge3O12 garnet. Our study focuses on the analysis of the structural, electronic, dynamic, and elastic properties of this material under hydrostatic pre...
The electronic structure and optical properties of BaGa4Se7 crystals were studied by generalized gradient approximation (GGA) and Heyd–Scuseria–Ernzerhof (HSE). The electronic structure results showed that BaGa4Se7 is a nonlinear optical...
PEDOT:Tos, a PSS-free PEDOT-based material, is a promising possible organic thermoelectric material for a practical conversion module because the material reportedly has a large power factor. However, since PEDOT:Tos is mainly reported to be a p-type...
TiB2/316L stainless steel composites were prepared by selective laser melting (SLM), and the adhesion work, interface energy and electronic structure of TiB2/γ-Fe interface in TiB2/316L stainless steel composites were investigated to explore the hete...
This study investigates the correlation between the electronic structure of the active sites on mineral surfaces and their adsorption capacity. Density functional theory (DFT) and flotation experiments are employed to examine the bonding behavior and...
Layered perovskites have been actively studied due to their outstanding electronic and optical properties as well as kinetic stability. Layered perovskites with hexagonal symmetry have special electronic properties, such as the Dirac cone in the band...
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