The Euler characteristic as a basis for teaching topology concepts to crystallographers

The simple Euler polyhedral formula, expressed as an alternating count of the bounding faces, edges and vertices of any polyhedron, V − E + F = 2, is a fundamental concept in several branches of mathematics. Obviously, it is important in geometry, but it is also well known in topology, where a similar telescoping sum is known as the Euler characteristic χ of any finite space. The value of χ can also be computed for the unit polyhedra (such as the unit cell, the asymmetric unit or Dirichlet domain) which build, in a symmetric fashion, the infinite crystal lattices in all space groups. In this application χ has a modified form (χm) and value because the addends have to be weighted according to their symmetry. Although derived in geometry (in fact in crystallography), χm has an elegant topological interpretation through the concept of orbifolds. Alternatively, χm can be illustrated using the theorems of Harriot and Descartes, which predate the discovery made by Euler. Those historical theorems, which focus on angular defects of polyhedra, are beautifully expressed in the formula of de Gua de Malves. In a still more general interpretation, the theorem of Gauss–Bonnet links the Euler characteristic with the general curvature of any closed space. This article presents an overview of these interesting aspects of mathematics with Euler's formula as the leitmotif. Finally, a game is designed, allowing readers to absorb the concept of the Euler characteristic in an entertaining way.

Contact interactions II; Gross-Pitaewskii equation, Bose-Einstein condensate, Fermi sea

In Dell’Antonio (Eur Phys J Plus 13:1–20, 2021), we explored the possibility to analyse contact interaction in Quantum Mechanics using a variational tool, Gamma Convergence. Here, we extend the analysis in Dell’Antonio (Eur Phys J Plus 13:1–20, 2021) of joint weak contact of three particles to the non-relativistic case in which the free one particle Hamiltonian is $$ H_0 = - \frac{\Delta }{2M} $$ H 0 = - Δ 2 M . We derive the Gross–Pitaevskii equation for a system of three particles in joint weak contact. We then define and study strong contact and show that the Gross–Pitaevskii equation is also the variational equation for the energy of the Bose–Einstein condensate (strong contact in a four-particle system). We add some comments on Bogoliubov’s theory. In the second part, we use the non-relativistic Pauli equation and weak contact to derive the spectrum of the conduction electrons in an infinite crystal. We prove that the spectrum is pure point with multiplicity two and eigenvalues that scale as $$ \frac{1}{log {n}}$$ 1 logn .

Exact Solution for Three-Dimensional Ising Model

The three-dimensional Ising model in a zero external field is exactly solved by operator algebras, similar to the Onsager’s approach in two dimensions. The partition function of the simple cubic crystal imposed by the periodic boundary condition along two directions and the screw boundary condition along the third direction is calculated rigorously. In the thermodynamic limit an integral replaces a sum in the formula of the partition function. The critical temperatures, at which order–disorder transitions in the infinite crystal occur along three axis directions, are determined. The analytical expressions for the internal energy and the specific heat are also presented.

On the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom model. II. Evaluation of the properties in an infinite crystal

The previously reported exact potential and multipole moment (EP/MM) method for fast and precise evaluation of the intermolecular electrostatic interaction energies in molecular crystals using the pseudoatom representation of the electron density [Nguyen, Macchi & Volkov (2020), Acta Cryst. A76, 630–651] has been extended to the calculation of the electrostatic potential (ESP), electric field (EF) and electric field gradient (EFG) in an infinite crystal. The presented approach combines an efficient Ewald-type summation (ES) of atomic multipoles up to the hexadecapolar level in direct and reciprocal spaces with corrections for (i) the net polarization of the sample (the `surface term') due to a net dipole moment of the crystallographic unit cell (if present) and (ii) the short-range electron-density penetration effects. The rederived and reported closed-form expressions for all terms in the ES algorithm have been augmented by the expressions for the surface term available in the literature [Stenhammar, Trulsson & Linse (2011), J. Chem. Phys. 134, 224104] and the exact potential expressions reported in a previous study [Volkov, King, Coppens & Farrugia (2006), Acta Cryst. A62, 400–408]. The resulting algorithm, coded using Fortran in the XDPROP module of the software package XD, was tested on several small molecular crystal systems (formamide, benzene, L-dopa, paracetamol, amino acids etc.) and compared with a series of EP/MM-based direct-space summations (DS) performed within a certain number of unit cells generated along both the positive and negative crystallographic directions. The EP/MM-based ES technique allows for a noticeably more precise determination of the EF and EFG and significantly better precision of the evaluated ESP when compared with the DS calculations, even when the latter include contributions from an array of symmetry-equivalent atoms generated within four additional unit cells along each crystallographic direction. In terms of computational performance, the ES/EP/MM method is significantly faster than the DS calculations performed within the extended unit-cell limits but trails the DS calculations within the reduced summation ranges. Nonetheless, the described EP/MM-based ES algorithm is superior to the direct-space summations as it does not require the user to monitor continuously the convergence of the evaluated properties as a function of the summation limits and offers a better precision–performance balance.

Formation of the cementite crystal in austenite by transformation of triangulated polyhedra

A mechanism is proposed for the nucleus formation at the mutual transformation of austenite and cementite crystals. The mechanism is founded on the interpretation of the considered structures as crystallographic tiling onto non-intersecting rods of triangulated polyhedra. A 15-vertex fragment of this linear substructure of austenite (cementite) can be transformed by diagonal flipping in a rhombus consisting of two adjacent triangular faces into a 15-vertex fragment of cementite (austenite). In the case of the mutual austenite–cementite transformation, the mutual orientation of the initial and final fragments coincides with the Thomson–Howell orientation relationships which are experimentally observed [Thompson & Howell (1988). Scr. Metall. 22, 229–233] in steels. The observed orientation relationship between f.c.c. austenite and cementite is determined by a crystallographic group–subgroup relationship between transformation participants and noncrystallographic symmetry which determines the transformation of triangulated clusters of transformation participants. Sequential fulfillment of diagonal flipping in the 15-vertex fragments of linear substructure (these fragments are equivalent by translation) ensures the austenite–cementite transformation in the whole infinite crystal. The energy barrier for diagonal flipping in the rhombus with iron atoms in its vertices has been calculated using the Morse interatomic potential and is found to be equal to 162 kJ mol−1 at the face-centered cubic–body-centered cubic transformation temperature in iron.

X-ray third-order nonlinear plane-wave Bragg-case dynamical diffraction effects in a perfect crystal

Two-wave symmetric Bragg-case dynamical diffraction of a plane X-ray wave in a crystal with third-order nonlinear response to the electric field is considered theoretically. For certain diffraction conditions for a non-absorbing perfect semi-infinite crystal in the total reflection region an analytical solution is found. For the width and for the center of the total reflection region expressions on the intensity of the incidence wave are established. It is shown that in the nonlinear case the total reflection region exists below a maximal intensity of the incidence wave. With increasing intensity of the incidence wave the total reflection region's center moves to low angles and the width decreases. Using numerical calculations for an absorbing semi-infinite crystal, the behavior of the reflected wave as a function of the intensity of the incidence wave and of the deviation parameter from the Bragg condition is analyzed. The results of numerical calculations are compared with the obtained analytical solution.

Order as revealed by coherent diffraction

We are generally taught that a crystal is disordered if its diffraction pattern consists in Bragg reflections and diffuse scattering. However, more insight in the diffraction theory shows that a crystal can be perfectly ordered and still exhibit diffuse scattering. This is the case of the Rudin-Shapiro sequence, whose pair correlation function is similar to a random sequence one. In this paper, we show that this is true only for the infinite sequence. Indeed, finite crystals exhibit speckles patterns which can be measured by coherent diffraction. With the help of the Rudin-Shapiro sequence, we demonstrate that the intensity distribution of such patterns contains information on high order correlation functions, which are irrelevant in infinite crystal diffuse scattering pattern. This surprising result indicates that the concept of order should be revisited in the light of coherent beams.

Modal Composition of the SiC Surface Electromagnetic Response to the External Radiation at Lattice Resonant Frequency

To observe the direction of the surface polariton wave excited by the external radiation on the semi-infinite crystal surface, the opaque mask was placed onto the sample surface. The penetration of the surface polariton wave from the open surface in beneath the metal mask was observed via small openings in the mask. It was shown that despite the k-vector mismatch between the surface polariton states and the light in the environmental media (vacuum), non-zero efficiency of the surface wave excitation is still present and that the k-vector of the excited wave corresponds to the k-vector projection of the driving light.