相关论文: Fully analytic valence force field model for the e…
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…
We present an analytic scheme to connect the fragility and viscoelasticity of metallic glasses to the effective ion-ion interaction in the metal. This is achieved by an approximation of the short-range repulsive part of the interaction,…
In two and three dimensions, this study is focused on the numerical analysis of an eigenproblem associated with a fluid-structure model for sloshing and elasto-acoustic vibration. We use a displacement-Herrmann pressure formulation for 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…
We use electronic structure calculations based upon density functional theory to search for ideal plasmonic materials among the alkali noble intermetallics. Importantly, we use density functional perturbation theory to calculate the…
The thermoelectric properties of the three pyrite-type IIB-VIA2 dichalcogenides (ZnS2, CdS2 and CdSe2) are systematically investigated and compared with those of the prototype ZnSe2 in order to optimize their thermoelectric properties.…
The structural, electronic, optical and vibrational properties of LiN$_3$ under high pressure have been studied using plane wave pseudopotentials within the generalized gradient approximation for the exchange and correlation functional. The…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
Quantum Monte Carlo (QMC) forces have been studied extensively in recent decades because of their importance with spectroscopic observables and geometry optimization. Here we benchmark the accuracy and statistical cost of QMC forces. The…
A set of 55 clarinet reeds is observed by holography, collecting 2 series of measurements made under 2 different moisture contents, from which the resonance frequencies of the 15 first modes are deduced. A statistical analysis of the…
Precipitation of fine particles into the base material of a metal is a potent strengthening mechanism. This is numerically analyzed within a continuum framework based on a higher order strain gradient plasticity theory and by use of an…
The quasiharmonic approximation is the most common method for modeling the specific heat of solids; however, it fails to capture the effects of intrinsic anharmonicity. In this study, we introduce the "elastic softening approximation," an…
We present a simple, first principles scheme for calculating mechanical properties of nonequilibrium bulk systems assuming an ideal ballistic distribution function for the electronic states described by the external voltage bias. This…
Due to their outstanding mechanical properties, diamond and diamond-like materials find significant technological applications ranging from well-established industrial fields (cutting tools, coatings, etc.) to more advanced mechanical…
We determine the frequency dependence of four independent CdWO$_4$ Cartesian dielectric function tensor elements by generalized spectroscopic ellipsometry within mid-infrared and far-infrared spectral regions. Single crystal surfaces cut…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…
Limiting chain extensibility is a characteristic that plays a vital role in the stretching of highly elastic materials. The Gent model has been widely used to capture this behaviour, as it performs very well in fitting stress-stretch data…
We assess the predictive power of alchemical perturbations for estimating fundamental properties in ionic crystals. Using density functional theory we have calculated formation energies, lattice constants, and bulk moduli for all sixteen…
Out of self-consistent semi-classical calculations performed within the so-called Extended Thomas-Fermi approach for 212 nuclei at all even angular momentum values I ranging between 0 and 80 \hbar and using the Skyrme SkM* effective force,…