Zbigniew Dauter,Mariusz Jaskolski
Zbigniew Dauter
The double-layer honeycomb with hexagonal cells, three rhombic faces between the two layers and p3m1 layer space-group symmetry, used universally by honeybees, is often considered to be the most efficient (from the point of view of wax econ...
Deconvoluting thermomechanical effects in X-ray diffraction data using machine learning [0.03%]
基于机器学习解析X射线衍射数据中的热机械效应
Rachel E Lim,Shun Li Shang,Chihpin Chuang et al.
Rachel E Lim et al.
X-ray diffraction is ideal for probing the sub-surface state during complex or rapid thermomechanical loading of crystalline materials. However, challenges arise as the size of diffraction volumes increases due to spatial broadening and bec...
Unit-cell parameters determination from a set of independent electron diffraction zonal patterns [0.03%]
从一组独立的电子衍射带图确定晶胞参数
Tatiana E Gorelik,Gerhard Miehe,Robert Bücker et al.
Tatiana E Gorelik et al.
Due to the short de Broglie wavelength of electrons compared with X-rays, the curvature of their Ewald sphere is low, and individual electron diffraction patterns are nearly flat in reciprocal space. As a result, a reliable unit-cell determ...
A physical optics formulation of Bloch waves and its application to 4D STEM, 3D ED and inelastic scattering simulations [0.03%]
布洛赫波的物理光学公式及其在4D扫描透射电子显微术、3D电子衍射和非弹性散射模拟中的应用
Budhika G Mendis
Budhika G Mendis
Bloch waves are often used in dynamical diffraction calculations, such as simulating electron diffraction intensities for crystal structure refinement. However, this approach relies on matrix diagonalization and is therefore computationally...
Crystallography of quasiperiodic moiré patterns in homophase twisted bilayers [0.03%]
同相扭曲双层的准周期莫尔图案的晶体学研究
Marianne Quiquandon,Denis Gratias
Marianne Quiquandon
This paper discusses the geometric properties and symmetries of general moiré patterns generated by homophase bilayers twisted by rotation 2δ. These patterns are generically quasiperiodic of rank 4 and result from the interferences betwee...
Symmetric 3-periodic polycatenanes: catenated rings, polyhedra and rods [0.03%]
对称的三周期多聚联烯：联结环、多面体和棒状物
Michael O&#x;Keeffe,Michael M J Treacy
Michael O&#x;Keeffe
We report symmetric (vertex- and arc-transitive) embeddings of catenated rings, polyhedra and rods. Linked triangles form infinite families of structures, and we limit this report to only structures with each ring linked to three or six oth...
A computationally efficient quasi-harmonic study of ice polymorphs using the FFLUX force field [0.03%]
基于FFLUX力场的高效准谐研究冰多形体性质
Alexandra Pák,Matthew L Brown,Paul L A Popelier
Alexandra Pák
FFLUX is a multipolar machine-learned force field that uses Gaussian process regression models trained on data from quantum chemical topology calculations. It offers an efficient way of predicting both lattice and free energies of polymorph...
Bryce T Eggers,Harold T Stokes,Branton J Campbell
Bryce T Eggers
Group-theoretical and linear-algebraic methods and tools have recently been developed that aim to exhaustively identify the small-angle rotational rigid-unit modes (RUMs) of a given framework material. But in their current form, they fail t...
Simulation of reciprocal-space mapping using a new analytical solution of kinematical X-ray diffraction in a crystal [0.03%]
利用晶体几何学X射线衍射新解析解的倒易空间映射模拟研究
Vasily Punegov
Vasily Punegov
In the kinematical approximation, new analytical solutions are obtained that describe the diffraction of a restricted X-ray beam from a thin crystal. Calculation of the angular distribution of reflected X-ray beams within the framework of t...
Bartosz Naskręcki,Jakub Malinowski,Zbigniew Dauter et al.
Bartosz Naskręcki et al.
This work analyzes the rules governing the growth of the numbers of vertices, edges and faces in all possible periodic tessellations of the 2D Euclidean space, and encodes those rules in several types of polynomial growth functions. These e...