相关论文: Theory for structure and bulk-modulus determinatio…

The modelling of heterogeneous and architected materials poses a significant challenge, demanding advanced homogenisation techniques. However, the complexity of this task can be considerably simplified through the application of micropolar…

In this contribution, we present a new Materials Knowledge System framework for microstructure-sensitive predictions of effective stress--strain responses in composite materials. The model is developed for composites with a wide range of…

In Part I of this two part series, we presented a multi-neighbor dependent contact model for adhesive elastic-plastic particles built upon the method of dimensionality reduction that is valid for the elastic and fully-plastic contact…

Thermodynamics of crystalline materials is analyzed using strain volumes, an incremental tensorial state variable which is the volume per unit mass multiplied by the incremental strain.

The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…

One of the essential questions in the area of granular matter is, how to obtain macroscopic tensorial quantities like stress and strain from ``microscopic'' quantities like the contact forces in a granular assembly. Different averaging…

We present a first-principles investigation of structural and elastic properties of experimentally observed phases of bulk SrRuO$_3$ - namely orthorhombic, tetragonal, and cubic - by applying density functional theory (DFT) approximations.…

The accurate determination of the elastic properties is non-trivial for metallic foils. The measured elastic modulus is often described in literature as significantly smaller than the respective modulus of the bulk counterparts. This paper…

The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…

We provide a consistent statistical-mechanical treatment for describing the thermodynamics and the structure of fluids embedded in the hyperbolic plane. In particular, we derive a generalization of the virial equation relating the bulk…

We develop a general stability analysis for objective structures, which constitute a far reaching generalization of crystal lattice systems. We show that these particle systems, although in general neither periodic nor space filling, allow…

Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…

We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…

We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…

Harnessing the recent advance in data science and materials science, it is feasible today to build predictive models for materials properties. In this study, we employ the data of high-throughput quantum mechanics calculations based on…

Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…

Inorganic crystal materials have broad application potential due to excellent physical and chemical properties, with elastic properties (shear modulus, bulk modulus) crucial for predicting materials' electrical conductivity, thermal…

A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…

Using density functional theory, we study the influence of hydrostatic pressure on the crystal structure of lanthanide monoxides, focusing on the monoxides formed by the fifteen elements of the lanthanide series, from La to Lu. Calculations…