Related papers: Ab-initio tiling and atomic structure for decagona…
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…
A novel low cost, near equi-atomic alloy comprising of Al, Cu, Fe and Mn is synthesized using arc-melting technique. The cast alloy possesses a dendritic microstructure where the dendrites consist of disordered FCC and ordered FCC phases.…
Density Functional Theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and…
In recent computer simulations of a simple monatomic system interacting via the Dzugutov pair potential, freezing of the fluid into an equilibrium dodecagonal quasicrystal has been reported [M. Dzugutov, Phys. Rev. Lett. 70, 2924 (1993)].…
For the study of crystal formation and dynamics we introduce a simple two-dimensional monatomic model system with a parametrized interaction potential. We find in molecular dynamics simulations that a surprising variety of crystals, a…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
The detailed atomic structure of quasicrystals has been an open question for decades. Here, we present a quasilattice-conserved optimization method (quasiOPT), with particular quasiperiodic boundary conditions. As the atomic coordinates…
Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and…
Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…
We incorporate realistic pair potential energies directly into a non-linear least-square fit of diffraction data to quantitatively compare structure models with experiment for the Ni-rich $d$(AlNiCo) quasicrystal. The initial structure…
Frank-Kasper (F-K) phases form an important set of large-cell crystalline structures describing many inter-metallic alloys. They are usually described in term of their atomic environments, with atoms having $12, 14, 15$ and $16$ neighbours,…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…
Advancements in the synthesis of faceted nanoparticles and colloids have spurred interest in the phase behavior of polyhedral shapes. Regular tetrahedra have attracted particular attention because they prefer local symmetries that are…
We report the discovery of a new binary icosahedral phase in a Sc-Zn alloy obtained through solution-growth, producing millimeter-sized, facetted, single grain, quasicrystals that exhibit different growth morphologies, pentagonal…
We use Monte Carlo simulations and free-energy techniques to show that binary solutions of penta- and hexavalent two-dimensional patchy particles can form thermodynamically stable quasicrystals even at very narrow patch widths, provided…
We introduce an approach to computing the free energy of quasicrystals, which we use to calculate phase diagrams for systems of two-dimensional patchy particles with five regularly arranged patches that have previously been shown to form…
Intermetallic precipitates formed in heat-treated and aged Mg-Zn and Mg-Zn-Y alloys have been investigated via electron microscopy. Coarse spheroidal precipitates formed on deformation twin boundaries contained domains belonging to either…
Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…