Two-dimensional Janus materials have unique structural characteristics due to their lack of out-of-plane mirror symmetry, resulting in many excellent physical and chemical properties. Using first-principle calculations, we performed a detailed invest...
The gas adsorption behaviors of CO, CO2, SO2, NO2, NO, NH3, H2, H2O, and O2 on SiGe monolayer are studied using the first-principles calculation method. Three special adsorption sites and different gas molecule orientations are considered. Based on a...
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...
We report on the phase stability, elastic, electronic, and lattice dynamic properties of 17 Al8Fe4RE (RE = Sc, Y, La–Lu) intermetallic compounds (IMCs) using first-principle calculations. The calculated lattice constants coincided with the expe...
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...
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...
Deformation modes were studied for Ti3AN (A = Al, In and Tl) by applying strain to the materials using first-principle calculations. The states of the bonds changed during the deformation process, and the Ti-N bonds remained structurally stable under...
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...
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...
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...
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...
In this review, we provide a survey of the application of advanced first-principle methods on the theoretical modeling and understanding of novel electronic, optical, and magnetic properties of the spin-orbit coupled Ruddlesden–Popper series of irida...
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...
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...
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 mechanism of coating effects between ether molecules and iron (Fe) nanoparticles was generally estimated using first-principle calculations and molecular dynamic (MD) simulations coupling with Fe (110) crystal layers and sphere models. In the pre...
Green corrosion inhibitors are gaining recognition for their sustainable, cost-effective, and environmentally friendly nature, along with their impressive water solubility and high corrosion inhibition efficiency. They offer a promising solution to c...
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...
Point defect-based single-photon emitters (SPEs) in GaN have aroused a great deal of interest due to their room-temperature operation, narrow line width and high emission rate. The room-temperature SPEs at the telecommunication bands have also been r...
Photoelectrochemistry is truly an interdisciplinary field; a natural nexus between chemistry and physics. In short, photoelectrochemistry can be divided into three sub-processes, namely (i) the creation of electron-hole pairs by light absorption; (ii...
Using the first-principle calculation that is based on the density functional theory (DFT), our group gains some insights of the structural, electronic and optical properties of two brand new types of BiOI/TiO2 heterojunctions: 1I-terminated BiOI {00...
The interface structure and segregation behavior of L12-Al3M (M = Sc, Zr, Er, Y) phases were investigated based on first-principles calculations. The results showed that the order of the thermodynamically stable interface was Al3Zr/Al > Al3Sc/Al &...
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,...
Water and air pollution is a critical issue across the whole world. Two-dimensional transition metal carbide/nitride (MXene) materials, due to the characteristics of large specific surface area, hydrophilic nature and abundant highly active surficial...
With the rapid growth of the world population and economy, the greenhouse effect caused by CO2 emissions is becoming more and more serious. To achieve the “two-carbon” goal as soon as possible, the carbon dioxide reduction reaction is one...
Perovskite oxides with the general formula ABO3 comprise a large number of families among the structures of oxide-based materials, and currently, several perovskite structures have been identified. From a variety of compositions and structures, vario...
Due to its unique crystal structure and nano-properties, hydroxyapatite (HA) has become an important inorganic material with broad development prospects in electrical materials, for fire resistance and insulation, and in bone repair. However, its app...
Fe-Cr-C-B wear-resistant steels are widely used as wear-resistant alloys in harsh environments. The M3X (M = Fe, Cr; X = C, B) cementite-type material is a commonly used strengthening phase in these alloys. This study investigated the mechanical prop...
In 1986 Bednorz and Műller discovered high temperature superconductivity in copper oxides by chemically doping holes into La2CuO4 (LCO), the antiferromagnetic insulator. Despite intense experimental and theoretical research during the past 34 years,...
The interaction between interstitial oxygen atoms and <a>-type screw dislocations was investigated via first-principles calculations to elucidate the effect of oxygen solutes on the deformation behaviors of Mg. The results show that repulsive i...
Fe-containing intermetallic compounds (IMCs) are among the most detrimental second phases in aluminum alloys. One particularly harmful type is θ-Al13Fe4, which exhibits a needle- or plate-like morphology, leading to greater degradation of mecha...
The generalized stacking fault energy (GSFE) surface is investigated based on a new anti-alias model and first-principles calculation. Then, based on the outcomes derived from the GSFE surface analysis and the improved Peierls–Nabarro model, the majo...
In this work, we report first-principles calculations to study FeVO
Using the density functional theory with the hybrid functional B3LYP and the basis of localized orbitals of the CRYSTAL17 program code, the dependences of the wavenumbers of normal long-wave ν vibrations on the P(GPa) pressure ν(cm−1) = ν0 + (dv/dP)·...
Due to their magnetic and physical properties, rare earth magnetic borides have been applied to a variety of critical technologies. In particular, rare earth tetraborides are more abundant as frustrated antiferromagnets. Here, the atomic structures,...
Gold nanoclusters have the tunable optical absorption property, and are promising for cancer cell imaging, photothermal therapy and radiotherapy. First-principle is a very powerful tool for design of novel materials. In the present work, structural p...
Cu–Zn alloys are widely used engineering materials with well-known industrial applications. However, studies on their electrical and thermal conductivities have primarily relied on experimental measurements, while theoretical investigations rem...
The extremely low friction between incommensurate two-dimensional (2D) materials has drawn more attention in the recent years. Structural superlubricity is a fascinating tribological phenomenon that is achieved in 2D heterojunctions despite the align...
In this computational study, we investigate two-sided functionalised MoS2 with alkali metal atoms as donors and the organic acceptor molecule F4TCNQ as an acceptor. Characterisation of functionalised MoS2 involves first-principles calculations within...
Generally, MoS2 is easily oxidized when exposed to oxygen, and the antioxidation mechanism of MoS2 is still a challenge. Thus, more efforts were made to greatly improve its antioxidation performance. It was reported that the Ti atom doped with MoS2 w...
Oxide-dispersion-strengthened (ODS) alloys generally exhibit extraordinary service performance under severe conditions through the formation of ultrafine nano oxides. Y2Ti2O7 has been characterized as the major strengthening oxide in Fe-based ODS all...
High entropy oxides (HEOx) are novel materials, which increase the potential application in the fields of energy and catalysis. However, a series of HEOx is too novel to evaluate the synthesis properties, including formation and fundamental propertie...
Graphene is well known for its electrical properties and can be used for sensor improvement. The first-principles study is one of the powerful tools to analyze and predict the performance of advanced materials. In this paper, microscopic material sel...
First-principles calculation was used to systematically investigate hydrogen solubility in Pd3Ag phases. It was found that the solubility of hydrogen in Pd3Ag phases was much greater than in face-centered cubic (FCC) Pd, suggesting that Ag atoms enha...
The dislocation plasticity of TiZr-based hexagonal close-packed (HCP) concentrated solid-solution alloys (CSAs) is investigated using a multiscale simulation approach combining the first-principles calculation and Frenkel–Kontonova kink-disloca...
The relatively low melting point of a traditional Si bonding layer limits the upper servicing temperature of environmental barrier coatings (EBC). To explore suitable high temperature bonding layers and expedite the development of EBC, first-principl...
We systematically investigated the influence of yttrium (Y) on the evolution behavior of helium (He) in tungsten (W) by first-principles calculations. It is found that the addition of Y reduces the solution energy of He atoms in W. Interestingly, the...
TiO2 has extensive applications in the fields of renewable energy and environmental protections such as being used as photocatalysts or electron transport layers in solar cells. To achieve highly efficient photocatalytic and photovoltaic applications...
Zirconium alloys, which are widely used as cladding materials in nuclear reactors, are prone to react with oxygen (O). Furthermore, the ω-Zr in zirconium alloys can significantly increase the strength and hardness of these alloys, but there is...
Nanostructured Cu–Ni alloys have become the focus of public attention due to their better corrosion resistance and high hardness in experimental measurements. First-principles calculation based on the density functional theory (DFT) has been co...
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