The recovery of radiation damage induced by 231-MeV xenon ions with varying fluence (from 5 × 1011 to 2 × 1014 cm−2) in α-Al2O3 (corundum) single crystals has been studied by means of isochronal thermal annealing of radiation-...
Using first-principles calculations based on the density functional theory, the effects of atomic vacancy defect, Frenkel-type defect and transition metal Z (Z = Sc, V and Zr) doping on magnetic and electric properties of the Ti4N3 MXene nanosheet we...
Intrinsic point defects in NpO2 significantly impact its chemical properties, but their formation mechanisms are not fully understood. Using first-principles plane-wave pseudopotential methods, this study systematically investigates the formation pro...
A “thermal-annealing vacancy-filling” synthesis strategy was developed to engineer cobalt single-atom catalysts (Co-MoS2/RGO) for exceptional hydrogen evolution reaction (HER) performance. By anchoring atomic Co onto Frenkel defect-engine...
The radiation-induced optical absorption at 1.5–5.5 eV (up to the beginning of fundamental absorption) has been analyzed in CVD diamond disks exposed to 231-MeV 132Xe ions with four fluences from 1012 to 3.8 × 1013 cm−2. The 5 mm di...
Lithium fluoride (LiF) crystals are widely employed both as optical windows transparent in the ultraviolet spectral region and as efficient personal dosimeters, with their application scope recently expanding into lithium-ion technologies. Moreover,...
Nuclear fuel performance is deteriorated due to radiation defects. Therefore, to investigate the effect of irradiation-induced defects on nuclear fuel properties is essential. In this work, the influence of radiation defects on the thermo-mechanical...
SiC devices have been typically subjected to extreme environments and complex stresses during operation, such as intense radiation and large diurnal amplitude differences on the lunar surface. Radiation displacement damage may lead to degradation or...
When semiconductor materials are exposed to radiation fields, cascade collision effects may form between the radiation particles in the radiation field and the lattice atoms in the target material, creating irradiation defects that can lead to degrad...
A set of empirical pair interaction potentials for molecular dynamics (MD) modeling of the YPO4 crystal is proposed. The parameters of the potentials, as well as the effective charges of the ions, are recovered based on experimental data on the latti...
Lithium zirconate is a candidate material in the design of electrochemical devices and tritium breeding blankets. Here we employ an atomistic simulation based on the classical pair-wise potentials to examine the defect energetics, diffusion of Li-ion...
Calcium (Ca)-bearing minerals are of interest for the design of electrode materials required for rechargeable Ca-ion batteries. Here we use classical simulations to examine defect, dopant and transport properties of CaFeSi2O6. The formation of Ca-iro...
Ferritic/martensitic (F/M) steels whose matrix is Fe-Cr are important candidate materials for fuel cladding of fast reactors, and they have excellent irradiation-swelling resistance. However, the mechanism of irradiation-swelling of F/M steels is sti...
This work reports, for the first time, the phenomenon of lateral Poole–Frenkel current conduction along the dielectric/Si interface of a silicon nanowire metal-oxide semiconductor (MOS) transistor. This discovery has a great impact on the study...
High-entropy alloys (HEAs) attract much attention as possible radiation-resistant materials due to their several unique properties. In this work, the generation and evolution of the radiation damage response of an FeNiCrCoCu HEA and bulk Ni in the ea...
The vibrational and electronic properties of several basic radiation defects in potassium bromide are computed at the quantum mechanical level using a periodic supercell approach based on hybrid functionals, an all-electron Gaussian-type basis set, a...
In this work, we employ computational modeling techniques to study the defect chemistry, Na ion diffusion paths, and dopant properties in sodium iron phosphate [Na3Fe2(PO4)3] cathode material. The lowest intrinsic defect energy process (0.45 eV/defec...
In this study, force field-based simulations are employed to examine the defects in Li-ion diffusion pathways together with activation energies and a solution of dopants in Li2Ti6O13. The lowest defect energy process is found to be the Li Frenkel (0....
The present work reports the formation of an interstitial dislocation loop with a lower primary knock-on atom (PKA) energy in alpha-iron under strain conditions by the use of molecular dynamics simulation. The study was conducted using a PKA energy o...
Sodium nickelate, NaNiO2, is a candidate cathode material for sodium ion batteries due to its high volumetric and gravimetric energy density. The use of atomistic simulation techniques allows the examination of the defect energetics, Na-ion diffusion...
Rechargeable magnesium ion batteries have recently received considerable attention as an alternative to Li- or Na-ion batteries. Understanding defects and ion transport is a key step in designing high performance electrode materials for Mg-ion batter...
Phosphate-based electrolyte materials are of great interest in the field of Li-ion batteries due to their rigid structural integrity. LiGe2(PO4)3 is a NASICON-type phosphate material with high thermal and electrochemical stability. Computational simu...
Na3V2(PO4)3 (NVP), a NASICON-type material, has gained attention as a promising battery cathode owing to its high sodium mobility and excellent structural stability. Using computational simulation techniques based on classical potentials and density...
Naturally occurring lithium-rich α-spodumene (α-LiAlSi2O6) is a technologically important mineral that has attracted considerable attention in ceramics, polymer industries, and rechargeable lithium ion batteries (LIBs). The defect chemistry and dopan...
Comprehensive ab initio electronic structure calculations were performed for a newly developed deep-ultraviolet (DUV) non-linear optical (NLO) crystal Ca2B10O14F6 (CBOF) using the first principle method. Fifteen point defects including interstitial,...
Lithium manganite, Li2MnO3, is an attractive cathode material for rechargeable lithium ion batteries due to its large capacity, low cost and low toxicity. We employed well-established atomistic simulation techniques to examine defect processes, favou...
Silicon-based MEMS devices are essential in extreme radiation environments but suffer progressive reliability degradation from irradiation-induced defects. Here, the generation, aggregation, and clustering of defects in single-crystal silicon were sy...
Lithium aluminate, LiAlO2, is a material that is presently being considered as a tritium breeder material in fusion reactors and coating material in Li-conducting electrodes. Here, we employ atomistic simulation techniques to show that the lowest ene...
Inconel 617 (IN617) is a promising structural material for advanced nuclear systems such as heat pipe-cooled reactors, but its fundamental defect evolution under neutron irradiation remains poorly understood. This study employs classical molecular dy...
LiZr2(PO4)3 (LZP) is a promising solid-state electrolyte for lithium-ion batteries owing to its structurally stable NASICON-type framework and potential for rapid Li-ion conduction. In this study, classical atomistic simulations were employed to inve...
With extra space, a carbon nanotube (CNT) could serve as an absorber of point defects, including helium interstitials, and outgas the accumulate helium via “nano-chimneys”. The radiation resistance of CNT/Fe has still not been fully under...
Charge-trapping memory (CTM) exhibits significant potential in high-density memory, yet reliability degradation resulting from the coupling of program/erase (P/E) cycles and electrical stress remains a key bottleneck for large-scale commercialization...
The iron titanium oxide ilmenite (FeTiO3) is a technologically and economically important mineral in the industrial preparation of titanium-based pigments and spintronic devices. In this study, atomistic simulation techniques based on classical pair...
Lithium zinc silicate, Li2ZnSiO4, is a promising ceramic solid electrolyte material for Li-ion batteries. In this study, atomistic simulation techniques were employed to examine intrinsic defect processes; long range Li-ion migration paths, together...
Tetrasodium silicate (Na4SiO4) has emerged as a promising candidate for battery applications due to its favorable ionic transport properties. Atomic-scale simulations employing classical pair potentials have elucidated the defect mechanisms and ion m...
Understanding the properties of defects is crucial to design higher performance semiconductor materials because they influence the electronic and optical properties significantly. Using ab initio calculations, the dynamics properties of nitrogen inte...
Minor metal-free sodium iron dioxide, NaFeO2, is a promising cathode material in sodium-ion batteries. Computational simulations based on the classical potentials were used to study the defects, sodium diffusion paths and cation doping behaviour in t...
The results of the calculation of the energy band structure and luminescent research of CeF3 crystals are presented. The existence of two 5d1 and 5d2 subbands of the conduction band genetically derived from 5d states of Ce3+ ions with different effec...
There is significant interest in finding a promising lithium-containing oxide that can act as a solid electrolyte in a rechargeable lithium-ion battery. Li6SiO4Cl2 is a candidate electrolyte material which was recently characterized using both experi...
Benefiting from excellent high-frequency characteristics and superior radiation tolerance, InP is an indispensable material for next-generation high-speed communications, widely applied in optical communication, 6G radio frequency chips, AI optical i...
Space-borne SiGe-based electronics are confronted with high-energy particles and may suffer from displacement damage effects. Here, primary radiation damage of a strain-engineering-based SiGe/Si heterostructure was investigated by molecular dynamics...
Rechargeable sodium-ion batteries (SIBs) have attracted considerable attention owing to the natural abundance and accessibility of sodium. Maricite NaMnPO4, a phosphate-based cathode material with high theoretical capacity, suffers from blocked sodiu...
A molecular dynamics simulation was used to investigate the effect of applied strain on the formation of primary defects and the probability of interstitial dislocation loops (IDLs) formation of tungsten (W) during a collision cascade event. The rese...
The impact of 230-MeV Xe132 ion irradiation on the structural, optical, and luminescent properties of YAG:Ce single crystals is investigated over a fluence range of 1011–1014 ions/cm2. Optical absorption; cathodo-, X-ray, and photoluminescence;...
FeCrAl alloys have garnered considerable attention as candidate cladding materials for light water reactors due to their promising mechanical stability and irradiation resistance. However, the response characteristics of these alloys to irradiation a...
Atomic layer deposited AlGaN with different AlN and GaN pulse ratios (2:1, 1:1, and 1:2) was used to prepare AlGaN/GaN Schottky diodes, and their current transport mechanisms were investigated using current–voltage (I–V) and capacitance&n...
In our study, we utilize molecular dynamics simulations, specifically through the Reactive Empirical Bond Order, to unravel atomic-scale dynamics in graphite, an essential component in many advanced technologies, under varying irradiation scenarios....
We reported the analysis and modeling of some conduction mechanisms in ultrathin aluminum oxide (Al2O3) films of 6 nm thickness, which are deposited by atomic layer deposition (ALD). This modeling included current-voltage measurements to metal-insula...
In this study, molecular dynamics (MD) simulations were used to investigate how alloying tungsten (W) with molybdenum (Mo) and local strain affect the primary defect formation and interstitial dislocation loops (IDLs) in W–Mo alloys. While the...
The logic in the design of a halide-mixed APb(I1−xBrx)3 perovskite is quite straightforward: to combine the superior photovoltaic qualities of iodine-based perovskites with the increased stability of bromine-based perovskites. However, even sma...
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