Related papers: Thermodynamic model of hardness: Particular case o…
In the present work we have proposed the method that allows one to easily estimate hardness and bulk modulus of known or hypothetical solid phases from the data on Gibbs energy of atomization of the elements and corresponding covalent…
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…
Simple application of the Einstein model combined with the elastic description of solid state is developed. The frequency of quantum oscillators has been assumed as volume dependent and, furthermore, elastic energy terms of static character…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
We present an exact derivation of the isobaric partition function of lattice hard rods with arbitrary nearest neighbor interactions. Free energy and all thermodynamics functions are derived accordingly and they written in a form that is a…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
We have investigated Vickers hardness and the thermodynamic properties of the recently discovered nanolaminate carbide Ti3SnC2 polymorphs using the first-principles calculations. The chemical bonding shows a combination of covalent, ionic…
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…
Exact and approximate expressions for thermodynamic characteristics of heated matter, which consists of particles with finite mass-widths, are constructed. They are expressed in terms of Fermi/Bose distributions and spectral functions,…
Based on the fact that both hardness and vibrational Raman spectrum depend on the intrinsic property of chemical bonds, we propose a new theoretical model for predicting hardness of a covalent crystal. The quantitative relationship between…
In this work we study in a formal way the density dependent hadron field theory at finite temperature for nuclear matter. The thermodynamical potential and related quantities, as energy density and pressure are derived in two different…
Thermodynamic description of a model system with magnetoelastic coupling is presented. The elastic, vibrational, electronic and magnetic energy contributions are taken into account. The long-range RKKY interaction is considered together…
Hydrogen bonding is modeled in terms of virtual exchange of protons between water molecules. A simple lattice model is analyzed, using ideas and techniques from the theory of correlated electrons in metals. Reasonable parameters reproduce…
Recent studies showed that hardness, a complex property, can be calculated using very simple approaches or even analytical formulae. These form the basis for evaluating controversial experimental results (as we illustrate for…
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…
In the present paper we performed the analysis of available data on structural, thermodynamic and mechanical properties of B6O. Although the compound is known for half a century and has been extensively studied, many properties of this…
Understanding how the vibrational and thermal properties of solids are influenced by atomistic structural disorder is of fundamental scientific interest, and paramount to designing materials for next-generation energy technologies. While…
In the paper a study of a model magnetoelastic solid system is presented. The system of interest is a mean-field magnet with nearest-neighbour ferromagnetic interactions and the underlying s.c. crystalline lattice with the long-range Morse…
A self-consistent thermodynamic model of metallic system is presented. The expression for the Gibbs energy is derived, which incorporates elastic (static) energy, vibrational energy within the Debye model, and electronic part in Hartee-Fock…
Considering applications to relativistic heavy-ion collisions, we develop a rapidity-dependent thermal model that includes thermal smearing effect and longitudinal boost. We calibrate the model with thermal yields obtained from a multistage…