Related papers: PASCal: A principal-axis strain calculator for the…
Active learning is a valuable tool for efficiently exploring complex spaces, finding a variety of uses in materials science. However, the determination of convex hulls for phase diagrams does not neatly fit into traditional active learning…
Finite-temperature magnetism gives rise to many phenomena in alloy materials, such as magnetic phase transformations, short or medium range order in magnetic alloys, spin waves, critical phenomena, and the magnetocaloric effect. Lattice…
Previous experiments and numerical simulations have revealed that a limited number of two- and three-dimensional particle systems contract in volume upon heating isobarically. This anomalous phenomenon is known as negative thermal expansion…
The lattice thermal conductivity ($\kappa_{\ell}$) is a key materials property in power electronics, thermal barriers, and thermoelectric devices. Identifying a wide pool of compounds with low $\kappa_{\ell}$ is particularly important in…
We have performed thermal expansion and compressibility measurements on the recently discovered superconducting material NaxCoO2*4xD2O (x=1/3) using neutron powder diffraction over the temperature range 10-295 K and the pressure range 0-0.6…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…
We present the first fully ab initio calculations of collision-induced broadening and shift of spectral lines in antiprotonic helium ($\bar{p}$He$^{+}$) perturbed by atomic helium. To overcome critical limitations of previous studies, we…
The remarkable finding of this work is the linear correlation between the critical temperature of superconducting (SC) transition, Tc, and the room-temperature half-width of angular correlation of positron annihila- tion phonons (ACPAP),…
Rubber compounds for pressure sealing application typically have inferior dimensional stability with temperature fluctuations compared with their steel counterparts. This effect may result in seal leakage failures when subjected to…
The baryon-number susceptibilities is correlated to the fluctuations obtained in experiments, we can theoretically calculate the susceptibility and compare it with the experimental fluctuations data. In this paper, we calculate the…
Scandium fluoride (ScF3) belongs to a class of negative thermal expansion (NTE) materials. It shows a strong lattice contraction up to about 1000 K switching to expansion at higher temperatures. Here the NTE effect in ScF3 is studied in the…
The article reports electron-impact excitation cross-sections and rate coefficients for neutral tungsten for three transitions (400.87 nm, 429.46 nm, and 430.21 nm) using the relativistic distorted wave approach within the flexible atomic…
The high-temperature expansion coefficients of the ordinary and the higher susceptibilities of the spin-1/2 nearest-neighbor Ising model are calculated exactly up to the 20th order for a general d-dimensional (hyper)-simple-cubical lattice.…
The Tile Calorimeter (TileCal) is the hadronic calorimeter covering the most central region of the ATLAS experiment at the LHC. It is a key detector for the measurement of hadrons, jets, tau leptons and missing transverse energy. The…
We present a novel approach to efficiently implement thermal expansion in the quasi-harmonic approximation (QHA) for both isotropic and more importantly, anisotropic expansion. In this approach, we rapidly determine a crystal's equilibrium…
The DHCAL, the Digital Hadron Calorimeter, is a prototype calorimeter based on Resistive Plate Chambers (RPCs). The design emphasizes the imaging capabilities of the detector in an effort to optimize the calorimeter for the application of…
To reveal the nature of elementary excitations in a quantum spin liquid (QSL), we measured low temperature thermal conductivity and specific heat of 1T-TaS$_2$, a QSL candidate material with frustrated triangular lattice of spin-1/2. The…
Transition state calculation is a critical technique to understand and predict versatile dynamical phenomena in solids. However, the transition state results obtained at zero Kelvin are often utilized for prediction or interpretation of…
Materials subjected to neutron irradiation experience damage due to displacement cascades triggered by nuclear reactions. This paper presents a practical method to calculate primary atomic recoil events (PKAs), which lead to cascade damage,…
In order to accelerate implementation of hyperelastic materials for finite element analysis, we developed an automatic numerical algorithm that only requires the strain energy function. This saves the effort on analytical derivation and…