Related papers: A structural path for the icosahedra <-> fcc struc…
The icosahedra boron chain and three icosahedra sheets (with {\alpha}, {\delta}4, and {\delta}6 symmetries), constructed by the icosahedra B12, have been obtained as new members of boron family using a highly efficient molecular dynamics…
Recently low-temperature structural transition has been reported for complex cubic compounds Cd6M (M=Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
The morphology transition from the thermodynamically favorable to the unfavorable phase during growth of free-standing copper nanoclusters is studied by molecular dynamics simulations. We give a detailed description of the kinetics and…
Among the phases of SiO2 are alpha and beta cristobalites, which have a long and somewhat controversial history of proposed structural assignments and phase-transition mechanisms. Recently, Zhang and Scott found new indications that the…
Gold nanoclusters possess multiple competing structural motifs with small energy differences, enabling structural coexistence and interconversion. Using a high-accuracy machine learned potential trained on some 20'000 density functional…
The nucleation of quasicrystals remains a fundamental puzzle, primarily due to the absence of a periodic translational template. Here, we demonstrate that phasons - hidden degrees of freedom unique to quasiperiodic order - drive diverse…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
We use molecular dynamics with an embedded atom potential to study the behavior of palladium nanoclusters near the melting point in the microcanonical ensemble. We see transitions from both fcc and decahedral ground state structures to…
Using a combination of kinetic Activation Relaxation Technique with empirical potential and ab initio based climbing image nudged elastic band method, we perform an extensive search of the migration and rotation paths of the most stable…
Topological magnetic textures are particle-like spin configurations stabilized by competing interactions. Their formation is commonly attributed to fluctuation-driven, first-order nucleation processes requiring activation over a topological…
By introducing appropriate lattice parameters for a bi-lattice smoothly connecting the hexagonal close-packed (hcp) with the cuboidal structures, namely the body-centered (bcc) and the face centered cubic (fcc) lattices, we were able to map…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
The structural energetics of PdTi and PtTi have been studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. We predict that in both materials, the experimentally reported orthorhombic $B19$…
We conduct molecular dynamics simulations of 887 and 1389-atom decahedral platinum nanoparticles using an embedded atom potential. By constructing microcanonical caloric curves, we identify structural transitions from decahedral to fcc in…
We have used molecular dynamics simulations to construct a microcanonical caloric curve for a 1415-atom Ni icosahedron. Prior to melting the Ni cluster exhibits static solid-liquid phase coexistence. Initially a partial icosahedral…
Particle shape plays an important role in the phase behavior of colloidal self-assembly. Recent progress in particle synthesis has made particles of polyhedral shapes and dimpled spherical shapes available. Here using computer simulations…
Cluster structures of $^{14}$C were investigated with a method of antisymmetrized molecular dynamics (AMD) combined with a $3\alpha+nn$ cluster model while focusing on the monopole excitations and linear-chain $3\alpha$ band. Variation…
Using a single-band model, the lowest transition energy was analysed between the lowest unoccupied molecular orbital (LUMO) of the conduction band and the highest occupied molecular orbital (HOMO) of the valence band. We focus on…
The four most stable structures of Ni$_N$ clusters with $N$ from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton} method, and our…