Related papers: Crystal structure informed mesoscale deformation m…
Using a novel suite of cosmological simulations zooming in on a Mpc-scale intergalactic sheet or "pancake" at z~3-5, we conduct an in-depth study of the thermal properties and HI content of the warm-hot intergalactic medium (WHIM) at those…
The glassy thermal conductivities observed in crystalline inorganic perovskites such as Cs$_3$Bi$_2$I$_6$Cl$_3$ is perplexing and lacking theoretical explanations. Here, we first experimentally measure such its thermal transport behavior…
A continuum plasticity model for metals is presented from considerations of non-equilibrium thermodynamics. Of specific interest is the application of a fluctuation relation that subsumes the second law of thermodynamics en route to…
As is well known, hard-sphere crystals of the fcc and hcp type differ very little in their thermodynamic properties. Nonetheless, recent computer simulations by Pronk and Frenkel indicate that the elastic response to mechanical deformation…
A mesoscale study of a single crystal nickel-base superalloy subjected to an industrially relevant process simulation has revealed the complex interplay between microstructural development and the micromechanical behaviour. As sample gauge…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…
Intrinsic polar metals are rare, especially in oxides, because free electrons screen electric fields in a metal and eliminate the internal dipoles that are needed to break inversion symmetry. Here we use first-principles high-throughput…
Recent DFT (density functional theory) simulations showed that metals have a hitherto overlooked symmetry termed "hidden scale invariance" [Hummel {\em et al.}, Phys. Rev. B {\bf{92}}, 174116 (2015)]. According to isomorph theory, this…
Mesogens, which are typically stiff rodlike or disklike molecules, are able to self-organize into liquid crystal (LC) phases in a certain temperature range. Such mesogens, or LC groups, can be attached to polymer chains in various…
We present a mesoscale description of deformations and defects in thin, flexible sheets with crystalline order, tackling the interplay between in-plane elasticity, out-of-plane deformation, as well as dislocation nucleation and motion. Our…
In this paper we use computer simulations to examine point defects in systems of "soft" colloidal particles including Hertzian spheres, and star polymers. We use Monte Carlo simulations to determine the deformation of the different crystals…
A mathematical model of plastic deformation in face-centered cubic (FCC) materials based on a balance model taking into account fundamental properties of deformation defects of a crystal lattice was developed. This model is based on a…
Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we employ CSP to perform high-throughput exploration of the crystal energy landscape of…
Intermetallic phases can significantly improve the creep resistance of magnesium alloys, extending their use to higher temperatures. However, little is known about the deformation behaviour of these phases at application temperatures, which…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…
A micromorphic computational homogenization framework has recently been developed to deal with materials showing long-range correlated interactions, i.e. displaying patterning modes. Typical examples of such materials are elastomeric…
I examine a variety of snow crystal growth measurements taken at a temperature of -5 C, as a function of supersaturation, background gas pressure, and crystal morphology. Both plate-like and columnar prismatic forms are observed under…
Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…
The development of the crystallinity and of the crystallographic orientation of isotactic polypropylene (iPP) during rolling deformation and subsequent heat treatment is studied. The experiments are conducted by using X-ray diffraction with…