相关论文: Thermophysical properties of FLiBe using moment te…
We demonstrate that a high-dimensional neural network potential (HDNNP) can predict the lattice thermal conductivity of semiconducting materials with an accuracy comparable to that of density functional theory (DFT) calculation. After a…
An atomic magnetometer operated with elliptically polarized light is investigated theoretically and experimentally. To explore the potential of this magnetometric configuration, the analytical form of the outgoing signal is derived.…
Low lattice thermal conductivity is essential for high thermoelectric performance of a material. Lattice thermal conductivity is often computed using density functional theory (DFT), typically at a high computational cost. Training machine…
Thermoelectric materials, which can convert waste heat to electricity or be utilized as solid-state coolers, hold promise for sustainable energy applications. However, optimizing thermoelectric performance remains a significant challenge…
Compound-tunable embedding potential (CTEP) method developed in previous works to describe electronic structure of fragments in materials is applied to crystals containing periodically arranged lanthanide atoms, which can have open $4f$…
Estimations of evaporation field values in atom probe tomography (APT) literature are sparse despite their importance in the reconstruction and data analysis process. This work describes a straightforward method for estimating the…
Computational modeling of high entropy alloys (HEA) is challenging given the scalability issues of Density functional theory (DFT) and the non-availability of Interatomic potentials (IP) for molecular dynamics simulations (MD). This work…
We study the thermophoretic motion of a micron sized single colloidal particle in front of a flat wall by evanescent light scattering. To quantify thermophoretic effects we analyse the nonequilibrium steady state (NESS) of the particle in a…
The development of polymer blends has emerged as a strategic approach for designing multifunctional materials with enhanced tailored characteristics. Current work investigates and reports for the first time, the structure-property…
Due to extreme chemical, thermal, and radiation environments, existing molten salt property databases lack the necessary experimental thermal properties of reactor-relevant salt compositions. Meanwhile, simulating these properties directly…
Tysonite structure fluorides doped with divalent cations, represented by Ce0.95Ca0.05F2.95, are a class of good F- ion conductors together with fluorite-structured compounds. Computational understanding of the F- conduction process is…
Rapidly evolving artificial intelligence and machine learning applications require ever-increasing computational capabilities, while monolithic 2D design technologies approach their limits. Heterogeneous integration of smaller chiplets…
We introduce the "selPT" perturbative approach, based on ab initio molecular dynamics (AIMD), for computing accurate finite-temperature properties by efficiently using correlated wave-function methods. We demonstrate the power of the method…
Lithium superionic conductors (LSCs) are of major importance as solid electrolytes for next-generation all-solid-state lithium-ion batteries. While $ab$ $initio$ molecular dynamics have been extensively applied to study these materials,…
Simulations of water near extended hydrophobic spherical solutes have revealed the presence of a region of depleted density and accompanying enhanced density fluctuations.The physical origin of both phenomena has remained somewhat obscure.…
Electron Cyclotron Resonance Ion Sources are currently the most efficient ion sources among those used in facilities dedicated to nuclear physics. The need for a more flexible magnetic field and RF injection system suggested to design and…
Magnetic materials for specific applications require an accurate control and complete comprehension of their magnetic properties. In particular, nanoparticles embedded in a polycrystalline matrix emerge as good candidates for applications…
Novel intrinsic two-dimensional materials have attracted many researchers' attention. The unusual transport and optical properties of these materials originate mainly from triangular lattices (TLs). Therefore, the application of energy…
The theoretical description of the nanostructured Pb(Fe1/2Ta1/2)x(Zr1/2Ti1/2)1-xO3 (PFTx-PZT(1-x)) and Pb(Fe1/2Nb1/2)x(Zr1/2Ti1/2)1-xO3 (PFNx-PZT(1-x)) intriguing ferromagnetic, ferroelectric and magnetoelectric properties at temperatures…
The field dependence of power factor for a layered thermoelectric material with a closed Fermi surface in a quantizing magnetic field and at helium temperatures has been studied in the geometry where the temperature gradient and the…