相关论文: cij: A Python code for quasiharmonic thermoelastic…

We present a new method for calculating the temperature profile in high explosive (HE) material using a Convolutional Neural Network (CNN). To train/test the CNN, we have developed a hybrid experiment/simulation method for collecting…

The structural, dielectric and ferroelectric properties of lead-free (Na0.5-xKxBi0.5-xLax)TiO3 powders synthesized by sol-gel self-combustion method were investigated. Rietveld refinement of Synchrotron x-ray diffraction data confirms pure…

All solid phases of bismuth under pressure, but one, have been experimentally found to superconduct. From Bi-I to Bi-V, avoiding Bi-IV, they become superconductors and perhaps Bi-IV may also become superconductive. To investigate the…

Recent path-integral Monte Carlo and quantum molecular dynamics simulations have shown that computationally efficient average-atom models can predict thermodynamic states in warm dense matter to within a few percent. One such…

In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…

The linear combination of atomic orbitals (LCAO) method uses a small basis set in exchange for expensive matrix element calculations. The most efficient approximation for the matrix element calculations is the two-center approximation (2CA)…

Quasicrystals are metal alloys whose noncrystallographic symmetry and lack of structural periodicity challenge methods of experimental structure determination. Here we employ quantum-based total-energy calculations to predict the structure…

Structure and spectral energy distributions (SEDs) of externally irradiated circumstellar disks are often computed on the basis of the two-temperature model of Chiang & Goldreich. We refine these calculations by using a more realistic…

First principles calculations are performed to investigate the thermodynamical stability, dynamical, mechanical, electronic and magnetic properties of CrTiCoZ (Z= Al/Si) novel quaternary Heusler alloys. Y-type III atomic configuration is…

For a given crystal structure, say body-centred-cubic, the many-body Hamiltonian in which nuclear and electron motions are to be treated from the outset on the same footing, has parameters, for the elements, which can be classified as (i)…

The capabilities of a simulation tool for the in-depth analysis of the thermal impacts on the performances of solar cells are described. TASC-1D (Thermal Analysis of Solar Cells - 1D, version cSi) solves the coupled electrical, radiative…

Crystalline materials at elevated temperatures and pressures can exhibit properties more reminiscent of simple liquids than ideal crystalline materials. Superionic crystalline materials having a liquid-like conductivity {\sigma} are…

In this work, we study the suitability of different thermoelectric materials like $Bi_2Te_3$, $Sb_{2}Te_{3}$, $PbTe$, $TAGS$, $CeFe_{4}Sb_{12}$, $SiGe$ and $TiO_{1.1}$ in estimation of thermoelectric generator's (TEG) efficiency. The…

PyEOC is an open-source Python code for determining electro-optic (EO) coefficients of thin-film materials from the static and dynamic reflectivity measurements. It uses the experimental results, the transfer-matrix method and implements a…

We calculate thermodynamic and structural quantities of a fluid of hard spheres of diameter $\sigma$ in a quasi-one-dimensional pore with accessible pore width $W $ smaller than $\sigma$ by applying a perturbative method worked out earlier…

This paper presents a Python software package, Ph3pyWF, providing a more convenient platform to realize high-throughput analysis of lattice thermal conductivity for ceramic materials. The interface of Ph3pyWF is friendly for users with…

Quasicrystals are aperiodically ordered solids that exhibit long-range order without translational periodicity, bridging the gap between crystalline and amorphous materials. Due to their lack of translational periodicity, information on…

Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in…

We introduce an approach to computing the free energy of quasicrystals, which we use to calculate phase diagrams for systems of two-dimensional patchy particles with five regularly arranged patches that have previously been shown to form…

Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical…