Related papers: Solving the phase problem in i(AlPdMn)
We present a systematic study of the phase structure of QCD in a generalized Ginzburg-Landau framework. We find, going up in density, a strongly interacting matter might go through the "pion crystal", an exotic inhomogeneous chiral phase…
Starting from the Zn17Sc3 cubic approximant, new quasicrystal alloys were searched by replacement of Zn with transition elements, T. In the cases of T=Mn, Fe, Co and Ni, new icosahedral quasicrystals are formed in as-cast alloys as major…
We prove well-posedness results for the solution to an initial and boundary-value problem for an Allen-Cahn type equation describing the phenomenon of phase transitions for a material contained in a bounded and regular domain. The dynamic…
We study Crystal Structure Prediction, one of the major problems in computational chemistry. This is essentially a continuous optimization problem, where many different, simple and sophisticated, methods have been proposed and applied. The…
To understand the formation of the Bergman cluster in the F-type icosahedral quasicrystal, crystallographic relations between the quasicrystal and the intermetallic-compound H and Zn$_{23}$Y$_6$ phases in the Zn-Mg-Y alloy system were…
Using pair potentials fitted to an ab--initio database, combined with replica--exchange simulated annealing, we show the complex, quasicrystal-related Al$_{11}$Ir$_4$ compound contains a new version of the "pseudo-Mackay" icosahedral…
The crystal structure of high-pressure solid hydrogen remains a fundamental open problem. Although the research frontier has mostly shifted toward ultra-high pressure phases above 400 GPa, we show that even the broken symmetry phase…
Given recipe of qualitative, kinetic modelling by geometric methods of three-dimensional dendritic crystals. Characteristic features of the perturbations appearing on the surface of a spherical body, leading to different scenarios of the…
We propose a simple route to evaluate the static structure, in terms of average coordination, of completely disordered solids with spherical constituents, from ca. 55% volume fraction up to random close packing, in the absence of structural…
Aluminium alloy AA7075 (Al-Zn-Mg-Cu) specimens were prepared using selective laser melting, also known as powder bed fusion additive manufacturing. In the as-manufactured state, which represents a locally rapidly solidified condition, the…
Accurate crystal structure determination is critical across all scientific disciplines involving crystalline materials. However, solving and refining inorganic crystal structures from powder X-ray diffraction (PXRD) data is traditionally a…
This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…
Structural and energy stability results for a new class of decahedral structural motif termed decmon (Montejano's decahedra) are presented. After making proper truncations to the regular icosahedron, this structural motif presents exposed…
We present the first Raman investigation of icosahedral quasicrystals. Broad structured bands in the energy range up to ~ 500 $cm^{-1} have been observed in a series of AlFeCu, AlPdMn and AlPdRe systems. Original information on the…
This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…
Recent theoretical studies predict that structural disorder, serving as a bridge connecting a crystalline material to an amorphous material, can induce a topological insulator from a trivial phase. However, to experimentally observe such a…
The atomic and electronic structure of the p-type transparent amorphous semiconductor CuI is calculated by ab-initio molecular dynamics. It is found to consist of a random tetrahedrally bonded network. The hole effective mass is found to be…
We review recent results on the phase structure of QCD and bulk QCD thermodynamics. In particular we discuss how universal critical scaling related to spontaneous breaking of the chiral symmetry manifests itself in recent lattice QCD…
Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…
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},…