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Metastable (1s)(2s) $^3{\rm S}_1$ helium atoms produced in a supersonic beam were excited to Rydberg-Stark states (with $n$ in the $27-30$ range) in a cryogenic environment and subsequently decelerated by, and trapped above, a…
Magnetic properties of more than twenty Cantor alloy samples of varying composition were investigated over a temperature range of 5 K to 300 K and in fields of up to 70 kOe using magnetometry and muon spin relaxation. Two transitions are…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
Accurate interatomic potentials are in high demand for large-scale atomistic simulations of materials that are prohibitively expensive by density functional theory (DFT) calculation. In this study, we apply machine learning potentials in a…
Recently, we developed a method to construct polynomial interatomic potentials from ab-initio calculations in order to accurately describe laser excited solids [PRL 124, 085501 (2020)]. However, ab-initio methods, and therefore analytical…
We have investigated the validity of the fluctuation-dissipation theorem (FDT) and the applicability of the concept of effective temperature in a number of non-equilibrium soft glassy materials. Using a combination of passive and active…
Hydrofluoroolefins are considered the most promising next-generation refrigerants due to their extremely low global warming potential values, which can effectively mitigate the global warming effect. However, the lack of reliable…
Hydrogen diffusion and trapping in ferritic steels containing (Ti,Cr)C particles was investigated using electrochemical permeation (EP) and thermal desorption spectroscopy (TDS). The trapping parameters for the test materials were evaluated…
A current approach to depositing highly plasmonic titanium nitride films using the magnetron sputtering technique assumes that the process is performed at temperatures high enough to ensure the atoms have sufficient diffusivities to form…
We describe a compact calorimeter that opens ultra-low temperature heat capacity studies of small metal crystals in moderate magnetic fields. The performance is demonstrated on the canonical heavy Fermion metal YbRh2Si2. Thermometry is…
The mineral schreibersite, e.g., Fe$_3$P, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic calculations of its degradation chemistry generally…
Fluids in nanopores are of importance for many engineering applications, including energy storage in supercapacitors, hydrocarbons recovery from unconventional sources, or water desalination. Thermodynamic properties of fluids confined in…
Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various MLPs on thermal transport has not been widely recognized and…
Thermoelectricity in principle provides a pathway to put waste heat to good use. Motivated by this we investigate thermal and electrical transport properties of two new Fe-based Heusler alloys, FeTaSb and FeMnTiSb, by a first principles…
Surface-response functions are one of the most promising routes for bridging the gap between fully quantum-mechanical calculations and phenomenological models in quantum nanoplasmonics. Within all the currently available recipes for…
We present an accurate interatomic potential for graphene, constructed using the Gaussian Approximation Potential (GAP) machine learning methodology. This GAP model obtains a faithful representation of a density functional theory (DFT)…
Fluorophores emitting in the NIR-IIb wavelength range (1.5 micron - 1.7 micron) show great potential for bioimaging due to their large tissue penetration. However, current fluorophores suffer from poor emission with quantum yields ~2% in…
Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy and are highly desirable for the development of portable, solid state, passively-powered electronic systems. The conversion efficiencies of such…
Metallic transition metal dichalcogenides (TMDs) have exhibited various exotic physical properties and hold the promise of novel optoelectronic and topological devices applications. However, the synthesis of metallic TMDs is based on…
The dynamics and spectroscopy of N-methyl-acetamide (NMA) and trialanine in solution is characterized from molecular dynamics (MD) simulations using different energy functions, including a conventional point charge (PC)-based force field,…