Related papers: Derived Crystal Structure of Martensitic Materials…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…
During the phase transitions, diverse states evolve with multiplex phenomena arising from the critical competition. In this study, a displacive martensitic transformation with a lattice shear distortion was unexpectedly observed at the…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
The crystal structure and magnetoresponsive properties of Fe-doped MnCoGe alloys have been investigated using x-ray diffraction (XRD) and magnetic measurements. By alloying the Fe-containing isostructure compounds into MnCoGe, a…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
We investigate an instability toward a square-lattice formation of magnetic skyrmions in centrosymmetric layered systems. By focusing on a bilayer square-lattice structure with the inversion center at the interlayer bond instead of the…
Based on original investigations into the stages of nucleation and growth of martensite, a consideration has been given to dynamic models of formation of martensite plates with a fine structure of transformation twins, which are compatible…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
In this paper we explore the potential of stoichiometry determination for chalcogenide superlattices, promising candidates for next-generation phase-change memory, via X-ray diffraction. To this end, a set of epitaxial GeTe/Sb2Te3…
The robust and automated determination of crystal symmetry is of utmost importance in material characterization and analysis. Recent studies have shown that deep learning (DL) methods can effectively reveal the correlations between X-ray or…
Analysis of the intriguing physical properties of the dodecaborides, $R$B$_{12}$, requires accurate data on their crystal structure. We show that a simple cubic model fits well with the atomic positions in the unit cell but cannot explain…
We present a phenomenological treatment of diffusion-driven martensitic phase transformations in multi-component crystalline solids that arise from non-convex free energies in mechanical and chemical variables. The treatment describes…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively,…
Triply periodic minimal surfaces (TPMS) are discovered to conform to surfaces of given charge density distributions embedded in crystals [Z. Kristallogr. \textbf{170}, 138 (1985)]. Based on our previous work [Phys. Rev. Mater. \textbf{9},…
The formation of a phase of matter can be associated with the spontaneous breaking of a symmetry. For crystallization, this broken symmetry is the spatial translation symmetry, as the atoms spontaneously localize in a periodic fashion. In…
Crystalline symmetries give rise to topological invariants that can distinguish quantum phases of matter. Understanding these in strongly interacting systems is an ongoing research direction requiring non-perturbative methods. Recent…
The crystal structure of potassium doped picene with an exact stoichiometry (K3C22H14, K3picene from here onwards) has been theoretically determined within Density Functional Theory allowing complete variational freedom of the crystal…
Durable interest in developing a framework for the detailed structure of glassy materials has produced numerous structural descriptors that trade off between general applicability and interpretability. However, none approach the combination…
A novel complex-phase steel alloy is conceived with a deliberately unstable austenite, $\gamma$, phase that enables the deformation-induced martensitic transformations (DIMT) to be explored at low levels of plastic strain. The DIMT was thus…