相关论文: A first-principles method to calculate fourth-orde…
We consider a four-elastic-constant Landau-de Gennes energy characterizing nematic liquid crystal configurations described using the $Q$-tensor formalism. The energy contains a cubic term and is unbounded from below. We study dynamical…
We present explicit analytic, twice-differentiable expressions for the temperature-dependent anisotropic step line tension and step stiffness for the two principal surfaces of face-centered-cubic crystals, the square {001} and the hexagonal…
This study addresses the modelling of elastic bodies, particularly when the relaxed configuration is unknown or non-existent. We adopt the theory of initially stressed materials, incorporating the deformation gradient and stress state of…
Elastic moduli of liquid crystals, known as Frank constants, are of quintessential importance for understanding fundamental properties of these materials and for the design of their applications. Although there are many methods to measure…
An elastic anomaly, observed in the heavy fermi liquid state of Ce alloys (for example, CeCu$_6$ and CeTe), is analyzed by using the infinite-$U$ Anderson lattice model. The four atomic energy levels are assumed for f-electrons. Two of them…
An elastic anomaly, observed in the heavy fermi liquid state of Ce alloys (for example, CeCu$_6$ and CeTe), is analyzed by using the infinite-$U$ Anderson lattice model. The four atomic energy levels are assumed for f-electrons. Two of them…
The spectral decomposition of a symmetric, second-order tensor is widely adopted in many fields of Computational Mechanics. As an example, in elasto-plasticity under large strain and rotations, given the Cauchy deformation tensor, it is a…
Elastic properties of soft, three-dimensional dimers, interacting through site-site n-inverse-power potential, are determined by computer simulations at zero temperature. The degenerate crystal of dimers exhibiting (Gaussian) size…
The phase-field-crystal model for liquid crystals is solved numerically in two spatial dimensions. This model is formulated with three position-dependent order parameters, namely the reduced translational density, the local nematic order…
We put forward a variational framework suitable for the study of curves whose energies depend on their bend and twist degrees of freedom. By employing the material curvatures to describe such elastic deformation modes, we derive the…
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…
We use a physically-based crystal plasticity model to predict the yield strength of body-centered cubic (bcc) tungsten single crystals subjected to uniaxial loading. Our model captures the thermally-activated character of screw dislocation…
One of the major theoretical riddles in shear banding instabilities is the angle that the shear band chooses spontaneously with respect to the principal stress axis. Here we employ our recent atomistic theory to compute analytically the…
In the present work, the overall nonlinear elastic behavior of a 1D multi-modular structure incorporating possible imperfections at the discrete (micro-scale) level, is derived with respect to both tensile and compressive applied loads. The…
Single crystal elastic constants of bcc iron and bct FeC and FeN alloys, martensites, have been evaluated by ab initio calculations based on the density functional theory. The energy of a strained crystal has been computed using the…
This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic…
Most of crystalline materials exhibit a hysteresis on their deformation curve when mechanically loaded in alternating directions. This Bauschinger effect is the signature of mechanisms existing at the atomic scale and controlling the…
The elastic tensor provides valuable insight into the mechanical behavior of a material with lattice strain, such as disordered binary alloys. Traditional stress-strain methods have made it possible to compute elastic constants for ordered…
Liquid crystal elastomers are rubbery solids that couple liquid crystalline order and deformation. This coupling leads to properties that are attractive for a number of applications in soft robotics and energy absorption. This paper is…
The quasi-harmonic model proposes that a crystal can be modeled as atoms connected by springs. We demonstrate how this viewpoint can be misleading: a simple application of Gauss' law shows that the ion-ion potential for a cubic Coulomb…