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

A first-principles approach called the {\it{self-consistent quasiharmonic approximation}} (SC-QHA) method is formulated to calculate the thermal expansion, thermomechanics, and thermodynamic functions of solids at finite temperatures with…

The quasiharmonic approximation (QHA), in its simplest form also called the statically constrained (SC) QHA, has been shown to be a straightforward method to compute thermoelastic properties of crystals. Recently we showed that for…

A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…

We present ab-initio calculations of the quasi-harmonic temperature dependent elastic constants. The isothermal elastic constants are calculated at each temperature as second derivatives of the Helmholtz free energy with respect to strain…

mDCThermalC is a program written in Python for computing lattice thermal conductivity of crystalline bulk materials using the modified Debye-Callaway model. Building upon the traditional Debye-Callaway theory, the modified model obtains the…

Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing…

"Topological Quantum Chemistry (TQC) links the chemical and symmetry structure of a given material with its topological properties. This field tabulates the data of the 10398 real-space atomic limits of materials, and solves the…

The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…

We use a physically-based crystal plasticity model to predict the yield strength of body-centered cubic (bcc) tungsten single crystals subjected to uniaxial loading. Our model captures the thermally-activated character of screw dislocation…

Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…

Ultra-high temperature ceramics, UHTCs, are a group of materials with high technological interest because their use in extreme environments. However, their characterization at high temperatures represents the main obstacle for their fast…

We present a systematic ab initio study of the temperature and pressure dependent thermoelastic properties of hcp beryllium within the quasi-harmonic approximation (QHA). The accuracy of the Zero Static Internal Stress Approximation (ZSISA)…

We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj is numerically stable and accurate…

We compute the c/a lattice strain versus temperature for nonmagnetic hcp iron at high pressures using both first-principles linear response quasiharmonic calculations based on the full potential linear-muffin-tin-orbital (LMTO) method and…

We generalize a previously established ab initio approach-originally developed for hexagonal close-packed (hcp) metals-to accommodate solids with both internal and external degrees of freedom. This extension enables the thermodynamic and…

Aiming at developing high thermal conductivity copper/diamond composite, an unconventional approach applying self-assembled monolayer (SAM) prior to the high-temperature sintering of copper/diamond composite was utilized to enhance the…

We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…

The structural property of liquid cesium is investigated in the temperature range 900 K to 1900 K by application of semiempirical effective Lennard-Jones (8.5-4) pair potential function and employing Gillan s algorithm to solve…

Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials…

First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…