Related papers: Interconnection of point defect parameters in soli…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
A continuum model of crystalline solid equilibrium is presented in which the underlying periodic lattice structure is taken explicitly into account. This model also allows for both point and line defects in the bulk of the lattice and at…
A new approach utilising the concept of ionic charge theory has been used to explain the inherent properties such as lattice thermal conductivity and bulk modulus of 3,5 and 2,6 semiconductors. The lattice thermal conductivity of these…
The modulus of a rigid network of harmonic springs depends on the sum of the energies in each of the bonds due to the applied distortion: compression in the case of the bulk modulus, $B$, or shear in the case of the shear modulus,…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
It is shown that the elastic energy far from a point defect in an isotropic solid is mainly shear elastic energy. The calculation, which is based on a standard dipole expansion, shows that no matter how large or small the bulk modulus is…
Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…
Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed…
The unified compositeness of leptons, quarks and Higgs bosons is proposed as a possible scenario for New Physics beyond the Standard Model. The following topics of the scenario are briefly discussed: - Chiral gauge exceptional symmetry E_6…
Embedded defects proposed long ago (Z-vortices and Nambu monopoles) have been successfully searched for in 3D equilibrium lattice studies within the standard model near the electroweak phase transition and the crossover (which follows it…
The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from…
We numerically investigated the connection between isobaric fragility and the properties of high-order stationary points of the potential energy surface in different supercooled Lennard-Jones mixtures. The increase of effective activation…
The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being in principle exact in the weak-interaction limit, where it recovers the second-order…
A thermodynamic model of formation of multi-component solid solutions as a thermodynamic mixture of their binary components, is proposed. There are obtained expressions for the effective temperature of the equilibrium state of the solid…
The scattering theory of the integrable statistical models can be generalized to the case of systems with extended lines of defect. This is done by adding the reflection and transmission amplitudes for the interactions with the line of…
Interfaces between demixed fluid phases of binary mixtures of hard platelets are investigated using density-functional theory. The corresponding excess free energy functional is calculated within a fundamental measure theory adapted to the…
Even though the Standard Model with a Higgs mass mH = 125 GeV possesses no bulk phase transition, its thermodynamics still experiences a "soft point" at temperatures around T = 160 GeV, with a deviation from ideal gas thermodynamics. Such a…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
Particle based methods such as the Discrete Element Method and the Lattice Spring Method may be used for describing the behaviour of isotropic linear elastic materials. However, the common bond models employed to describe the interaction…