Related papers: Derived Crystal Structure of Martensitic Materials…
Glasses are featured with a disordered amorphous structure, being opposite to crystals that are constituted by periodic lattices. In this study we report that the exceptional thermodynamic and kinetic stability of an ultra-stable binary…
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…
While performing molecular dynamics simulations of a simple monatomic liquid, we observed the crystallization of a material displaying octagonal symmetry in its simulated diffraction pattern. Inspection of the atomic arrangements in the…
Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure…
In this work we introduce a moving mask approximation to describe the dynamics of austenite to martensite phase transitions at a continuum level. In this framework, we prove a new type of Hadamard jump condition, from which we deduce that…
A metastable austenitic Fe-Cr-Ni steel was processed by selective laser melting with low power, resulting in nearly random crystallographic texture. In-situ tensile loading and neutron diffraction experiments were undertaken and the results…
We study the kinetics of the nematic-isotropic transition in a two-dimensional liquid crystal by using a lattice Boltzmann scheme that couples the tensor order parameter and the flow consistently. Unlike in previous studies, we find the…
We study prethermal time-crystalline order in periodically driven quantum Ising models on disorder-free decorated lattices. Using a tensor network ansatz for the state which reflects the geometry of a unit cell of the lattice, we show…
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
We construct the complete liquid crystal phase diagram of hard plate-like cylinders for variable aspect ratio using Onsager's second virial theory with the Parsons-Lee decoupling approximation to account for higher-body interactions in the…
This work presents a three-dimensional constitutive model for the martensitic transformation in polycrystalline Shape Memory Alloys (SMAs) under large deformation. By utilizing the logarithmic strain and rate, the model is able to account…
A phase-separation front will leave in its wake a phase-separated morphology that differs markedly from homogeneous phase-separation morphologies. For a purely diffusive system such a front, moving with constant velocity, will generate very…
Designing and understanding functional electronic and magnetic properties in perovskite oxides requires controlling and tuning the underlying crystal lattice. Here we report the structure, including oxygen and cation positions, of a…
Crystal structure design is important for the discovery of new highly functional materials because crystal structure strongly influences material properties. Crystal structures are composed of space-filling polyhedra, which affect material…
The succession of suggested mechanisms of solid-state phase transitions - Second-order, Lambda, Martensitic, Displacive, Topological, Order-Disorder, Soft-mode, Incommensurate, Scaling and Quantum - are analyzed and explained why they…
We describe a novel approach for the rational design and synthesis of self-assembled periodic nanostructures using martensitic phase transformations. We demonstrate this approach in a thin film of perovskite SrSnO3 with reconfigurable…
By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…
We explore the smectic liquid crystal order in a cell with a "dirty" substrate imposing random pinnings. Within harmonic elasticity we find a subtle three-dimensional surface disorder-driven transition into a pinned smectic-glass,…
We consider both equilibrium and kinetic aspects of the phase separation (``thermal faceting") of thermodynamically unstable crystal surfaces into a hill--valley structure. The model we study is an Ising lattice gas for a simple cubic…
In this paper we propose a new pseudo-phase crystal structure, based on an orthorhombic distortion of the diamond structure, for the ground-state $\alpha$-phase of plutonium. Electronic-structure calculations in the generalized-gradient…