相关论文: Theory for structure and bulk-modulus determinatio…
The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description. Measures of structural diversity and utility are…
The hardness of materials plays an important role in material design. There are numerous experimental methods to measure the hardness of materials, but theoretical prediction of hardness is challenging. By investigating the correlation…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
A law previously found for shear moduli of crystalline materials is developed and extended to all elastic moduli in solids and structures. Shear moduli were previously shown to depend only on specific volume. The bulk moduli of many…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
Many computational databases emerged over the last five years that report material properties calculated with density functional theory. The properties in these databases are commonly calculated to a precision that is set by choice of the…
We extend the theory of structured deformations to the setting of linearized elasticity by providing an integral representation for the underlying energy that features bulk and surface contributions. Our derivation is obtained both via a…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
We review theoretical and simulational approaches to the description of equilibrium bulk crystal and interface properties as well as to the nonequilibrium processes of homogeneous and heterogeneous crystal nucleation for the simple model…
We introduce a new approach to a century old assumption which enhances not only planetary interior calculations but also high pressure material physics. We show that the polytropic index is the derivative of the bulk modulus with respect to…
The Young's modulus of a two-dimensional truss-like structure is simulated by using the finite element method. A power-law expression is proposed for the effective Young's modulus of the system. The obtained numerical results are compared…
In this work we have studied the bulk properties of compact stellar object which is largely motivated by the recent work of Potekhin group who studied the structure and evolution of compact star on the basis of unified EoS of…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
We analyse the connections between structure and dynamics in two model glass-formers, using the mutual information between an initial configuration and the ensuing dynamics to compare the predictive value of different structural…
We present a quantitative measure of physical complexity, based on the amount of information required to build a given physical structure through self-assembly. Our procedure can be adapted to any given geometry, and thus to any given type…