A5073068859- Fusion materials and technologies
- Nuclear Materials and Properties
- Advanced Thermoelectric Materials and Devices
- Thermal properties of materials
- Nuclear materials and radiation effects
- Ion-surface interactions and analysis
- Machine Learning in Materials Science
- Metal and Thin Film Mechanics
- Heusler alloys: electronic and magnetic properties
- Chalcogenide Semiconductor Thin Films
- 2D Materials and Applications
- Thermal Expansion and Ionic Conductivity
- BIM and Construction Integration
- Semiconductor materials and devices
- Synthesis and biological activity
- Thermal Radiation and Cooling Technologies
- Optical properties and cooling technologies in crystalline materials
- High-pressure geophysics and materials
- Grouting, Rheology, and Soil Mechanics
- Electronic and Structural Properties of Oxides
- Superconductivity in MgB2 and Alloys
- Iron-based superconductors research
- High Temperature Alloys and Creep
- Perovskite Materials and Applications
- Fatigue and fracture mechanics
Institute of Solid State Physics
2020-2024
Chinese Academy of Sciences
2020-2024
University of Science and Technology of China
2022-2024
China Spallation Neutron Source
2024
Jiangsu Police Officer College
2023-2024
Henan University
2019-2024
Henan Forestry Vocational College
2021
Hydrides under ultrahigh pressure, such as ${\mathrm{H}}_{3}\mathrm{S}$ and ${\mathrm{LaH}}_{10}$, can achieve coveted superconducting critical temperatures via the conventional electron-phonon coupling mechanism. In this work, we report first-principles investigation of high-temperature phonon-mediated superconductivity in a two-dimensional metal hydride, namely, Janus MoSH monolayer. The sheet is recently synthesized intermediate realizing transition dichalcogenides by involving stripping...
Intrinsically low lattice thermal conductivity ${\ensuremath{\kappa}}_{\mathrm{L}}$ in halide perovskites is of great interest for energy conversion applications. Here, based on first-principles calculations, we systematically study the recently synthesized layered perovskite ${\mathrm{Cs}}_{3}{\mathrm{Bi}}_{2}{\mathrm{I}}_{6}{\mathrm{Cl}}_{3}$. By using renormalized force constants extracted from dynamics, our calculated 0.227 and 0.130...
The MoSH monolayer, one of the Janus transition metal sulfhydrates synthesized by stripping top-layer S ${\mathrm{MoS}}_{2}$ and replacing it with H atoms [Wan et al., ACS Nano 15, 20319 (2021)], has been predicted to host strong coupling two-gap superconductivity a calculated critical temperature ${T}_{c}$ about 28.58 K at atmospheric pressure. In this work, using machine learning aided high-throughput calculations, we narrow down 180 possible configurations two-dimensional ($MX\mathrm{H}$...
SnSe has emerged as an outstanding thermoelectric material due to its exceptional performance. In this study, first-principles calculations are employed investigate the properties of materials within SnX family, where X can be either S, Se, or Te. Initially, we assessed stability (X = Te). We found that SnS exhibits better mechanical and thermal than SnTe. then conduct phonon electronic transport analysis. Following general rule heavier atoms have lower conductivity, SnTe demonstrates...
Synergistic defect engineering for improving electrical and thermal performance of n-type NbFeSb helps achieve the matched n- p-type legs thermoelectric applications.
To investigate effects of size and spatial distributions defects from primary damage to annealing an individual cascade, molecular dynamics (MD) object kinetic Monte Carlo (OKMC) are applied for simulating cascade generation annealing. MD simulations tungsten carried out with two typical embedded atom method potentials energies in the range 0.1 100 keV at 300 K. The simulation results show that even though number survival varies slightly, these produce very different interstitial cluster...
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Abstract Hydrogen (H) retention and desorption in tungsten (W)-based plasma-facing materials are still not well understood, largely due to the limitations of ex-situ observations experimental detection methods like thermal spectroscopy (TDS). In order reveal fundamental mechanisms behind H desorption, we developed a cluster dynamics model, IRadMat-TDS, for theoretical modeling depth distribution TDS deuterium (D) polycrystalline W. The model newly includes saturated absorption emission D...
Fast generation of reliable primary radiation damage plays a key role in modeling long-term defect evolution materials under irradiation within the multi-scale framework. We have proposed model, PradG, to fast generate by sampling limited molecular dynamics databases. First, MD cascade simulations for body-centered-cubic W are systematically carried out with wide range discrete energies. Through introducing spherical symmetry approximation volume and analyzing configurations, we find that...
Understanding the effect of alloying elements on retention and clustering behavior Helium (He) in Aluminum (Al) is a great help to study radiation damage process Al-based nuclear structure materials under He irradiation. Based first-principles calculations, we investigated influence Gallium (Ga) dopant formation [Formula: see text] clusters Al Al-0.9[Formula: text]at% Ga (Al-Ga) alloy. We found that could growth clusters. In addition, presence reduces binding energy both clusters, resulting...
The aim of this paper is to develop a set algorithms for defect identification in any crystal system based on structural data from molecular dynamics simulations. set, named FEDIS, consists two algorithms: the extended centrosymmetric parameter (E-CSP) method and fast neighbor distance analysis (F-NDA) method. E-CSP extends Central Symmetric Parameter (CSP) centrally symmetric materials by introducing compensation term asymmetric that adapts all systems. F-NDA modifies Nearest Neighbor...
The layered ternary CuSbSe2 semiconductor with ultralow thermal conductivity is particularly suitable for thermoelectric applications. Nevertheless, its poor electrical greatly lowers the dimensionless figure of merit ZT and accordingly limits Here, we use first-principles calculations combined semi-classical Boltzmann transport theory to evaluate properties MO-intercalated (M = Mg, Ca, Sr, Ba) CuSbSe2. Compared CuSbSe2, semiconductors, as a new class host distorted lattices low symmetry...