Related papers: Energy-based Structure Prediction for d(Al70Co20Ni…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys like quasicrystals, however,…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
Predicting quasicrystal structures is a multifaceted problem that can involve predicting a previously unknown phase, predicting the structure of an experimentally observed phase, or predicting the thermodynamic stability of a given…
The binding energies of n < 100 carbon clusters are calculated using the ab-initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using several levels of classical techniques and further refined…
We measured the temperature and fluence dependence of the time-resolved photoinduced optical reflectivity in a decagonal Al_{71.9}Ni_{11.1}Co_{17.0} quasicrystal. We find no evidence for the relaxation of a hot thermalized electron gas as…
The approximants xi, xi' and xi'_n of the quasicrystal Al-Mn-Pd display most interesting plastic properties as for example phason-induced deformation processes (Klein, H., Audier, M., Boudard, M., de Boissieu, M., Beraha, L., and Duneau,…
Using molecular dynamics simulations, we study computational self-assembly of one-component three-dimensional dodecagonal (12-fold) quasicrystals in systems with two-length-scale potentials. Existing criteria for three-dimensional…
We have studied and resolved occupancy correlations in the existing average structure model of the complex metallic alloy xi'-Al-Pd-Mn [Boudard et al., Phil. Mag. A, 74, 939 (1996)], which has approximately 320 atoms in the unit cell and…
We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
Using density functional theory (DFT) and quantum Monte Carlo (QMC) calculations we show that the B12Hn and B12Fn (n = 0-4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we…
We formulate an energy-based atomistic-to-continuum coupling method based on blending the quasicontinuum method for the simulation of crystal defects. We utilize theoretical results from Ortner and Van Koten (manuscript) to derive optimal…
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…
The occurrence of stable decagonal quasicrystalline phase in Al-Co-Ni and Al-Cu-Co alloys through conventional solidification is well established. Earlier, we have studied the effect of Cu substitution in place of Co in the Al70 Co15Ni15…
We present a new complementary strategy to quasicrystalline structure determination: The local atomic structure of simple icosahedral (si) Ho11Mg15Zn74 [a(6D)=5.144(3)A] in a sphere of up to r=17A was refined using the atomic pair…
Several commonly observed physical and biological systems are arranged in shapes that closely resemble an honeycomb cluster, that is, a tessellation of the plane by regular hexagons. Although these shapes are not always the direct product…