Related papers: Crystal structure informed mesoscale deformation m…
Ion Coulomb crystals (ICC), formed by atomic ions at low temperatures in radiofrequency and Penning ion traps, are structures that have remarkable properties and many applications. Images of Coulomb crystals are striking and reveal the…
The ground state of a two-dimensional, harmonically confined mesoscopic assembly of up to thirty polar molecules is studied by computer simulations. As the strength of the confining trap is increased, clusters evolve from superfluid, to…
We present an investigation on the intermetallic compound formed by HoCuBi which has a monoclinic crystalline P2 structure with lattice parameters; a = 9:8012(26)A, b = 6:0647(6)A, c = 6:1663(13)A. In this report we performed an extensive…
In this paper, we present an experimental study on plastic deformation and damage of polycrystalline pure Ti, as well as modeling of the observed behavior. From the mechanical characterization data, it can be concluded that the material…
The phase-field-crystal model is used to access the structure and thermodynamics of interfaces between two coexisting liquid crystalline phases in two spatial dimensions. Depending on the model parameters there is a variety of possible…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Ceramics are typically brittle at ambient conditions due to their covalent or ionic bonding and limited dislocation activities. While plasticity, and occasionally superplasticity, can be achieved in ceramics at high temperatures through…
Uncertainties in the high-dimensional space of material parameters pose challenges for the predictive modeling of bcc single crystals, especially under extreme loading conditions. In this work, we identify the key physical assumptions and…
Coulomb plasmas crystallize in a number of physical systems, such as dusty plasmas, neutron star crusts, and white dwarf cores. The crystal structure of the one component and binary plasma has received significant attention in the…
The liquid crystalline 11OS5 compound, forming the nematic phase and a few smectic phases, is investigated by broadband dielectric spectroscopy and infra-red spectroscopy. The dielectric relaxation times, ionic conductivity, and positions…
Lipid structures exhibit complex and highly dynamic lateral structure; and changes in lipid density and fluidity are believed to play an essential role in membrane targeting and function. The dynamic structure of liquids on the molecular…
Titanium alloys are widely used in aerospace, biomedical, and energy applications owing to their high specific strength, corrosion resistance, and biocompatibility. Among them, $\alpha$-titanium alloys with a hexagonal close-packed (hcp)…
Despite decades of extensive research on mechanical properties of diamond, much remains to be understood in term of plastic deformation mechanisms due to the poor deformability at room temperature. In a recent work in Advanced Materials, it…
We study a classical Ising model on the honeycomb lattice with local two-body interactions and present strong evidence that at low temperature it realizes a higher-rank Coulomb liquid with fracton excitations. We show that the excitations…
We compute the structure of an azamacrocycle, C26H18N6. Two approximatively planar elliptical structures with C2 or CI symmetry are found to be nearly degenerate. The roughly circular conformation observed in metal complexes turns out to be…
The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the…
This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The…
The melting of pure axisymmetric ice crystals has been described previously by us within the framework of so-called geometric crystal growth. Nonequilibrium ice crystal shapes evolving in the presence of hyperactive antifreeze proteins…
Bonding between polymeric interfaces is encountered widely in several industrial applications. Many of these bonding processes rely on time-consuming and temperature-dependent classical mechanism of polymer interdiffusion via reptation in a…
A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…