Related papers: Derived Crystal Structure of Martensitic Materials…
We derive a coarse grained, free-energy functional which describes droplet configurations arising on nucleation of a product crystal within a parent. This involves a new `slow' vacancy mode that lives at the parent-product interface. A…
In crystallography, a structure is typically represented by the arrangement of atoms in the direct space. Furthermore, space group symmetry and Wyckoff site notations are applied to characterize crystal structures with only a few variables.…
We study the branching of twins appearing in shape memory alloys at the interface between austenite and martensite. In the framework of three-dimensional non-linear elasticity theory, we propose an explicit, low-energy construction of the…
Crystal structure determination from powder diffraction patterns is a complex challenge in materials science, often requiring extensive expertise and computational resources. This study introduces DiffractGPT, a generative pre-trained…
In our previous paper [H. K., J.Stat.Mech.(2015) P08020], we investigated an interacting-particle model with infinite-range cosine potentials, and derived the partition function which shows solid-fluid phase transition by exact calculation.…
A definition of structural diversity, adapted from the biodiversity literature, is introduced to provide a general characterization of structures of condensed matter. Using the Favored Local Structure (FLS) lattice model as a testbed, the…
Neutron diffraction measurements, performed in presence of an external magnetic field, have been used to show structural evidence for the kinetic arrest of the first-order phase transition from the high temperature austenite phase to the…
The forward transformation from face centered cubic austenite to body centered cubic/tetragonal martensite in ferrous alloys can significantly in- fluence the microstructure and mechanical properties of the material. Inferring possible high…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
Spontaneous self-assembly of hard convex polyhedra are known to form orientationally disordered crystalline phases, where particle orientations do not follow the same pattern as the positional arrangement of the crystal. A distinct type of…
Shape-memory alloys exhibit a solid-to-solid phase transition that involves a temperature-driven rearrangement of their crystal structure and is responsible for their remarkable properties and numerous technological applications. Here, we…
Ball and Carstensen theoretically investigated the possibility of the occurrence of non-classical austenite-martensite interfaces and studied the cubic-to-tetragonal case extensively. Here, we aim to present an analysis of such interfaces…
Recent developments of imaging techniques enable researchers to visualize materials at the atomic resolution to better understand the microscopic structures of materials. This paper aims at automatic and quantitative characterization of…
Here we present neutron diffraction results on the mineral azurite. We have found that the crystal structure of azurite can be described in the space group $P2_1$ which is the next lower symmetric group of $P2_1/c$ as found in earlier work.…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
Twisting and stacking two copies of a 2D crystal can produce a long-wavelength periodic interference pattern known as a moir\'e pattern. Performing the same procedure with an aperiodic structure instead generates a single moir\'e spot at…
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
Phase selection in deeply undercooled liquids and devitrified glasses during heating involves complex interplay between the barriers to nucleation and the ability for these nuclei to grow. During the devitrification of glassy alloys,…
We study the discrete-to-continuum evolution of a lattice system consisting of two immiscible phases labelled by -1 and +1 in presence of a surfactant phase labelled by 0. The system's energy is described by the classical…
We propose efficient algorithms based on a band-limited version of 2D synchrosqueezed transforms to extract mesoscopic and microscopic information from atomic crystal images. The methods analyze atomic crystal images as an assemblage of…