A5100451910- High-pressure geophysics and materials
- Advanced Chemical Physics Studies
- Rare-earth and actinide compounds
- Geomagnetism and Paleomagnetism Studies
- Molecular spectroscopy and chirality
- Laser-Plasma Interactions and Diagnostics
- Planetary Science and Exploration
- Perovskite Materials and Applications
- Geological and Geochemical Analysis
- MXene and MAX Phase Materials
- Cold Atom Physics and Bose-Einstein Condensates
- Magnetic and transport properties of perovskites and related materials
- Nonlinear Waves and Solitons
- Intermetallics and Advanced Alloy Properties
- Advanced Condensed Matter Physics
- High Temperature Alloys and Creep
- Photochemistry and Electron Transfer Studies
- 2D Materials and Applications
- Astro and Planetary Science
- Fusion materials and technologies
- Spectroscopy and Quantum Chemical Studies
- Topological Materials and Phenomena
- Meteorological Phenomena and Simulations
- Advanced Materials Characterization Techniques
- Laser-Matter Interactions and Applications
Institute of Applied Physics and Computational Mathematics
2015-2024
Energy Foundation
2023-2024
Shanghai Jiao Tong University
2024
Computational Physics (United States)
2020
Beijing Administration Institute
2020
Beijing Computational Science Research Center
2017
Changjiang Water Resources Commission
2013
California State University, Northridge
2010-2012
Institute of Highway Engineers
1983
MgH
Abstract Recent experiments observed significant energy transfer in type-II van der Waals (vdW) heterostructures, such as WS 2 /MoSe , which is surprising due to their staggered band alignment and weak spectral overlap. In this work, we carry out first-principles calculations shed light on charge heterostructure. Incorporating excitonic effect nonadiabatic electronic dynamics, our uncover a two-step process competing transfer, unravel relative efficiencies explore the means control...
The first-principles simulations of exciton diffusion in NFAs.
Abstract Accurate thermoelastic properties and thermal conductivity are crucial for understanding the evolution of Martian core. A fitting method based on ab initio calculated pressure‐volume‐temperature data was proposed formulation equation state with high accuracy, by which pressure temperature dependent can be directly definitions. Ab results showed that Fe 0.75 S 0.25 liquid under core conditions thoroughly in a magnetic without existing spin crossover. The calculations had low (21–23...
The electron dynamics in a TiO2/alizarin based dye-sensitized solar cell is studied by means of ab initio nonadiabatic molecular dynamics. effects surface terminations and vacancy defects on photoexcited interfacial transfer (ET) energy relaxation injected electrons are examined detail. In particular, we consider three plausible TiO2 which stable at zero temperature. However, only one them maintains structural integrity room temperature while the other two lead to broken Ti−O bonds. An...
We propose an efficient method for carrying out time-dependent density functional theory (TDDFT) calculations using range-separated hybrid exchange–correlation functionals. Based on a non-self-consistent Hamiltonian, the affords large-scale simulations at fraction of computational time conventional TDDFT approaches. For typical benchmark molecules including N2, CO, C6H6, H2CO and C2H4–C2F4 dimer, possesses same level accuracy as approaches valence, Rydberg, charge-transfer excitation...
Abstract In the paper, we focus on atom diffusion behavior in Ni-based superalloys, which have important applications aero-industry. Specifically, expressions of key physical parameter – transition rate (jump rate) can be given from theory solids and kinetic Monte Carlo (KMC) method, respectively. The controls process is directly related to energy vacancy formation migration density functional (DFT). Moreover, KMC calculations, coefficients for Ni Al atoms γ phase (Ni matrix) γʹ...
Principal Hugoniot and K-shell X-ray absorption spectra of warm dense KCl are calculated using the first-principles molecular dynamics (FPMD) method. Evolution electronic structures as well influence approximate description ionization on pressure (caused by underestimation energy gap between conduction bands valence bands) in method illustrated calculation. It is shown that FPMD has small due to mutual compensation kinetic virial pressure. The calculation shows band persists after 3p...
Electron mobilities in two similar conjugated polyelectrolytes (CPEs) with an identical backbone but different counterions and appended charges are calculated from first-principles. An excellent agreement experimental mobility is found for the cationic CPE. The relative importance respective role of CPE structural components including backbone, groups, determining electron examined detail. Experimentally observed large difference between anionic CPEs understood attributed to energetic...
Abstract The Earth’s outer core is mainly composed of Fe and Ni. geodynamo the are closely correlated with transport properties fluid in core. We selected typical FeNi fluid, systemically calculated its diffusion coefficient viscosity under condition by quantum molecular dynamics simulation. coefficients almost constant along adiabatic curve. self-diffusion Ni curve range from 2.47 × 10 −9 to 3.37 m 2 s −1 . increases temperature increase, while decrease increase. calculations on suggest...
The structural stability of hydrogen
The electrical and optical properties of warm dense beryllium along the principal Hugoniot for temperatures from 0.95 eV to 10.65 densities 3.8 6.0 g/cm3 are investigated by using quantum molecular dynamics (QMD) simulations combined with Kubo-Greenwood formulation. dc conductivity σdc ionization fraction yielded fitting Drude-Smith model. first-principles transport coefficients compared results Lee-More model Brysk [Plasma Phys. 17, 473 (1975)]. Compared QMD result, underestimates 87% at...
Accurate knowledge about the interfacial unstable growth is of great importance in inertial confinement fusion. During implosions, deuterium-tritium capsule driven by laser beams or X-rays to access strongly coupled and partially degenerated warm dense matter regime. At this stage, effects dissipative processes, such as diffusion viscosity, have significant impact on instability rates. Here, we present ab initio molecular dynamics simulations determine equations state transport coefficients....
X-ray absorption spectrum is a powerful tool for atomic structure detection on warm dense matter. Here, we perform first-principles molecular dynamics and calculations nitrogen along Hugoniot curve. From the trajectory, detailed structures are examined each thermodynamical condition. The K-shell calculated, its changes with temperature pressure curve discussed. systems may contain isolated atoms, N2 molecules, clusters, which show quite different contributions to total due their electron...
X-ray absorption spectrum is a powerful tool for atomic structure detection on materials under extreme conditions. Here, we perform first-principles molecular dynamics and calculations warm dense methane thermodynamical conditions along Hugoniot curve. From the trajectories, detailed structures are examined each condition. The carbon K-shell calculated, its change with temperature pressure discussed. systems may contain radicals CHx (x = 1,2,3), molecules CH4, chains CmHn (m,n >1)....
Study of the native defects in transition metal dichalcogenides (TMDCs) is fundamental interest and potential technological importance. The atomic electronic structures with charge states ZrSe2 are systematically investigated for first time based on first-principles calculations optB86R-vdW HSE06 functionals. We identify configurations relatively stable including Zr interstitial (Zrint), Se vacancy (VSe) antisite (ZrSe). positive charged defect (Zr2+int) has lowest formation energy thus most...
We use quantum molecular dynamics to systematically study the equation of state 6LiD in density range 1.76 3.68 g/cm3. The calculations involve self-consistent determination (a) state, (b) principal and second-shocked Hugoniot curves, (c) conductivity reflectivity warm dense states, (d) electronic structure. Upon comparing our results with experiments, we find that all-electron Li pseudopotential gives a better description states than only 2s valence electrons. optical increases pressure...
Principal Hugoniot and K-shell X-ray absorption spectra of warm dense KCl are calculated using the first-principles molecular dynamics method. Evolution electronic structures as well influence approximate description ionization on pressure (caused by underestimation energy gap between conduction bands valence bands) in method illustrated calculation. Pressure thermal smearing shown major factors to prevent deviation from global accumulation along Hugoniot. In addition, cancellation kinetic...
The equation of state warm dense ethane is obtained using quantum molecular dynamics simulations based on finite-temperature density functional theory for densities from 0.1 g/cm3 to 3.1 and temperatures eV 5.17 eV. calculated pressure internal energy are fitted with cubic polynomials in terms temperature. Specific density-temperature-pressure tracks such as the principal double shock Hugoniot curves along release isentropes predicted which fundamental analysis interpretation high-pressure...