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The elastic property of quantum critical quasicrystal (QC) Yb$_{15}$Al$_{34}$Au$_{51}$ is analyzed theoretically on the basis of the approximant crystal (AC) Yb$_{14}$Al$_{35}$Au$_{51}$. By constructing the realistic effective model in the…
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 isothermal compressibility of a general crystal is derived and discussed within (classical) density functional theory. Starting from the microscopic particle density, we carefully coarse grain to obtain the thermodynamic compressibility…
The density profiles and corresponding order parameters of the hard ellipsoids confined between two hard walls and also in contact with a single hard wall are studied using the density functional theory. The Hyper-Netted Chain (HNC)…
Theoretical calculations of the elastic response of carbon composites and amorphous carbon are reported. The studied composites consist of crystalline nanoinclusions, either spherical diamonds or carbon nanotubes, embedded in amorphous…
First principles study of structural, elastic, and electronic properties of the cubic perovskitetype BaHfO$_3$ has been performed using the plane wave ultrasoft pseudo-potential method based on density functional theory with revised…
We study the quadratic invariants of the elasticity tensor in the framework of its unique irreducible decomposition. The key point is that this decomposition generates the direct sum reduction of the elasticity tensor space. The…
The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the…
We have parameterized a reactive force field (ReaxFF) for lithium aluminum silicates using density functional theory (DFT) calculations of structural properties of a number of bulk phase oxides, silicates, and aluminates, as well as of…
Materials under complex loading develop large strains and often transition via an elastic instability, as observed in both simple and complex systems. Here, we present Si I under large strain in terms of Lagrangian strain by an…
Exact solutions for the elastic and thermodynamic properties for the wormlike chain model are elaborated in terms of Mathieu functions. The smearing of the classical Euler buckling instability for clamped polymers is analyzed for the…
Within the framework of the density functional theory, we calculate the electronic structure of $\alpha$-(BEDT-TTF)$_2$I$_3$ at 8K and room temperature at ambient pressure and with uniaxial strain along the $a$- and $b$-axes. We confirm the…
Compressive mechanical stress exceeding a critical value leads to the formation of periodic surface buckling patterns in film-substrate systems. A comprehensive understanding of this buckling phenomenon is desired in applications where the…
We study the effects of thermal fluctuations on a small elastic ring. We derive analytical expressions for the correlation functions of the Euler angles, for the real space two--point correlation functions and for the probability…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…
Experiments show that all the derivatives of the thermo-physical variables are nearly constant. The constant value of the derivatives indicates linear relationship between the variables. Neither the volume coefficient of thermal expansion…
Laboratory measurements on Vaca Muerta formation samples show stress-dependent elastic behavior and compaction at representative in-situ conditions. Experimental results show that the analyzed samples exhibit elasto-plastic deformation and…
The linear response of two-dimensional amorphous elastic bodies to an external delta force is determined in analogy with recent experiments on granular aggregates. For the generated forces, stress and displacement fields, we find strong…
We derive an expression of the core traction contribution to the dislocation elastic energy within linear anisotropic elasticity theory using the sextic formalism. With this contribution, the elastic energy is a state variable consistent…
The method of many body Green's functions is used to derive algebraic expressions for the different elastic and thermodynamical quantities such as the free energy, internal energy, entropy, heat capacity, elastic constants (adiabatic and…