相关论文: MAELAS: MAgneto-ELAStic properties calculation via…
The elastic constants of a discotic lyotropic nematic liquid crystal are calculated by means of a pseudo-molecular approach as functions of the micellar shape anisotropy. By assuming that the temperature dependence of the ratio of the…
We propose a theoretical approach for calculating effective electric and magnetic properties of composites with field-dependent restructuring of the filler. The theory combines the Bruggeman-Landauer approximation extended to a…
The new challenges posed by the need of finding strong rare-earth free magnets demand methods that can predict magnetization and magnetocrystalline anisotropy energy (MAE). We argue that correlated electron effects, which are normally…
Multiscale simulation is a key research tool for the quest for new permanent magnets. Starting with first principles methods, a sequence of simulation methods can be applied to calculate the maximum possible coercive field and expected…
Based on high-throughput density functional theory calculations, we performed screening for stable magnetic MAB compounds and predicted potential strong magnets for permanent magnet and magnetocaloric applications. The thermodynamical,…
We introduce a computational method and a user-friendly code with a terminal-based graphical user interface (GUI), named ElATools, developed to analyze mechanical and anisotropic elastic properties. ElATools enables facile analysis of the…
In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical…
In this work we suggest a theoretical approach, that allows to study the effects of magnetocrystalline anisotropy (MCA) in metallic systems using the Green`s functions formalism. We demonstrate that employment of the reciprocal space…
Calculations of elastic and mechanical characteristics of non-crystalline solids are challenging due to high computation cost of $ab$ $initio$ methods and low accuracy of empirical potentials. We propose a computational technique towards…
We performed first - principles relativistic full-potential linearized augmented plane wave calculations for strained tetragonal ferromagnetic La(Ba)MnO$_3$ with an assumed experimental structure of thin strained tetragonal…
The binary manganese aluminium (MnAl) alloy with L$1_0$ crystal structure is a promising rare earth element-free permanent magnetic material because of its exceptional magnetic properties. However, experimentally synthesizing it in a stable…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…
Least absolute shrinkage and selection operator (Lasso) was originally formulated for least squares models and this simple case reveals a substantial amount about the behavior of the estimator. It also shows that the coefficient estimates…
Based on a detailed theoretical examination of the lattice distortion in high-index epilayers in terms of continuum mechanics, expressions are deduced that allow the calculation and experimental determination of the strain tensor for…
Many materials such as martensitic or ferromagnetic crystals are observed to be in metastable states exhibiting a fine-scale, structured spatial oscillation called microstructure; and hysteresis is observed as the temperature, boundary…
Anisotropic ideal strength is a fundamental and important plasticity parameter in scaling the intrinsic strength of strong crystalline materials, and is a potential descriptor in searching and designing novel hard/superhard materials.…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
Amongst the various fascinating types of material behavior featured by magnetic gels and elastomers are magnetostrictive effects. That is, deformations in shape or changes in volume are induced from outside by external magnetic fields.…
Magnetic properties of metals are investigated through electronic structure calculations based on the recently-proposed magnetic-field-containing relativistic tight-binding approximation (MFRTB) method [Phys. Rev. B \textbf{91}, 075122…
The multislice method, which simulates the propagation of the incident electron wavefunction through a crystal, is a well-established method for analyzing the multiple scattering effects that an electron beam may undergo. The inclusion of…