相关论文: Rapid yet accurate first principle based predictio…
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative to traditional refrigeration technologies relying on greenhouse gases. Plastic…
Calorimetric determination of enthalpies of mixing ($\Delta$H$_{\rm mix}$) of multicomponent molten salts often employs empirical models that lack parameters with clear physical interpretation (e.g., coordination numbers, molar volumes, and…
The equation of state with light clusters for nuclear and stellar matter is determined using chemical equilibrium constants evaluated from the analysis of the recently published (Xe$+$Sn) heavy ion data, corresponding to three reactions…
Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were…
We provide the whole set of Lick indices from CN1 to TiO2 of Simple Stellar Population models with, for the first time, variable element abundance ratios, [alpha/Fe]=0.0, 0.3, 0.5, [alpha/Ca]=-0.1, 0.0, 0.2, 0.5, and [alpha/N]=-0.5, 0.0.…
A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
We use lattice QCD simulations, with MILC configurations (including vacuum polarization from u, d, and s quarks), to update our previous determinations of the QCD coupling constant. Our new analysis uses results from 6 different lattice…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
Electronic open-shell ground-state properties of selected alkali-metal (AM) - alkaline-earth-metal (AEM) polar molecules are investigated. We determine potential energy curves of the 2{\Sigma}+ ground state at the coupled-cluster singles…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
We use the perturbed relativistic coupled-cluster theory to compute the static electric dipole polarizabilities of the singly ionized alkali atoms, namely, Na$^+$, $^+$, Rb$^+$, Cs$^+$ and Fr$^+$. The computations use the…
Using the formalism of the classical nucleation theory, we derive an expression for the reversible work $W_*$ of formation of a binary crystal nucleus in a liquid binary solution of non-stoichiometric composition (incongruent…
Salt-in-ionic liquid electrolytes have attracted significant attention as potential electrolytes for next generation batteries largely due to their safety enhancements over typical organic electrolytes. However, recent experimental and…
We use our new, flux-calibrated stellar population model of absorption-line indices to derive ages, metallicities, and various element abundance ratios from integrated light spectroscopy of galactic globular clusters. The ages agree well…
Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
Predicting accurate NMR chemical shieldings relies upon cancellation of different types of error in the ab initio methodology used to calculate the shielding tensor of the analyte of interest and the reference. Often the intrinsic error in…
Thermochemical energy storage (TCES) based on salt hydrates is a promising route for seasonal heat storage; however, the design of practical sorbent materials remains challenging due to a non-trivial coupling between composition, synthesis…
Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…