Related papers: Derived Crystal Structure of Martensitic Materials…
Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…
In this paper a geometric field theory of dislocation dynamics and finite plasticity in single crystals is formulated. Starting from the multiplicative decomposition of the deformation gradient into elastic and plastic parts, we use…
Crystals which have a uniform distribution of defects are endowed with a Lie group description which allows one to construct an associated discrete structure. These structures are in fact the discrete subgroups of the ambient Lie group. The…
Let $Y$ be a locally complete intersection over $\mathcal{O}_K$ containing a $p$-power root of unity $\zeta_p$. We classify the derived category of prismatic crystals on the absolute prismatic site of $Y$ by studying quasi-coherent…
There is little consensus on the nature of the glass state and its relationship to other strain states in ferroelastic materials which show the shape memory effect and superelasticity. We provide a thermodynamic interpretation of the known…
The stability of a magnetic skyrmion crystal in a centrosymmetric orthorhombic lattice system is numerically investigated. By performing the simulated annealing for an effective spin model with the momentum-resolved interaction on a…
Crystallization of dense matter in neutron star crusts and white dwarf cores may be similar to epitaxial crystal growth in terrestrial laboratories. However in stellar crystals, the spacing between horizontal planes has to gradually…
The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…
A sharp-interface model describing static equilibrium configurations of shape mory alloys by means of interfacial polyconvex energy density introduced by \v{S}ilhav\'y in 2010 and extended to a quasistatic situation by Kn\"upfer and…
Statistical theory of the dielectric susceptibility of polar liquid crystals is proposed. The molecules are not uniaxial but similar to cones. It is assumed that the permanent dipole moment of a molecule is parallel to the axis of the…
Deformation twinning and martensitic transformations are displacive transformations; they are defined by high speed collective displacements of the atoms, the existence of a parent/daughter orientation relationship, and plate or lath…
Temperature dependent crystal structures of the quasi-one-dimensional ladder material BaFe2Se3 are examined. Combining the optical second harmonic generation (SHG) experiments and neutron diffraction measurements, we elucidate the crystal…
The analysis of Coulomb crystallization is extended from one-component to two-component plasmas. Critical parameters for the existence of Coulomb crystals are derived for both classical and quantum crystals. In the latter case, a critical…
This paper is the sequel to [PTVV] (IHES Vol. 117, 2013). We develop a general and flexible context for differential calculus in derived geometry, including the de Rham algebra and polyvector fields. We then introduce the formalism of…
Numerous different crystal structures of Ta2O5 are reported in literature. Although experimentally and computationally obtained lattice parameters and mechanical properties are in excellent agreement there is a pronounced deviation when it…
Crystals are the materials which can be described by uniform periodic lattices. Traditionally, only the 1-, 2-, 3-, 4- and 6-fold rotation symmetries are allowed in crystals because other n-fold rotation symmetries are forbidden by the…
Crystal generative models have shown rapid progress for accelerating the discovery of bulk, periodic materials. However, many material systems such as 2D superconductors, thin film semiconductors, and catalytic surfaces are diperiodic,…
Lattice distortions associated with charge stripe order in 1/8 hole-doped La$_{1.875}$Ba$_{0.125-x}$Sr$_{x}$CuO$_{4}$ are studied using synchrotron X-ray diffraction for $x=0.05$ and $x=0.075$. The propagation wave vector and charge order…
Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be de- rived from its bulk counterpart. It is found…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…