Related papers: Predictive Crystal Plasticity Modeling of Single C…
We employ three dimensional x-ray coherent diffraction imaging to map the lattice strain distribution, and to probe the elastic properties of a single crystalline Ni (001) nanowire grown vertically on an amorphous Si02 || Si substrate. The…
Ni-doped Cd1-xMnxS (x=0.4) thin films were prepared via a cost-effective chemical bath deposition (CBD) method to investigate their suitability for optoelectronic applications. Incorporation of a secondary transition metal such as Ni is…
Fracture toughness $K_{IC}$ plays an important role in materials design. Along with numerous experimental methods to measure fracture toughness of materials, its understanding and theoretical prediction is very important. However,…
The influence on macroscopic work hardening of small, spherical, elastic particles dispersed within a matrix is studied using an isotropic strain gradient plasticity framework. An analytical solution, based on a recently developed yield…
Solidification pattern during nonequilibrium crystallization is among the most important microstructures in the nature and technical realms. Phase field crystal (PFC) model could simulate the pattern formation during equilibrium…
Understanding how water wets graphene is critical for predicting and controlling its behaviour in nanofluidic, sensing, and energy applications. A key measure of wetting is the contact angle made by a liquid droplet against the surface, yet…
Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…
We study nonequilibrium roughening during compressive plastic flow of initially flat Cu$_{50}$Zr$_{50}$ metallic glass using large-scale molecular dynamics simulations. Roughness emerges at atomically flat interfaces beyond the yield point…
An essential parameter for crystal growth is the kinetic coefficient given by the proportionality between super-cooling and average growth velocity. Here we show that this coefficient can be computed in a single equilibrium simulation using…
In this paper we present the single crystal growth of Fe0.95Se0.6Te0.4 high TC superconducting sample by the modified Bridgman technique. The x-ray diffraction pattern shows the single crystal nature of the sample, as only (00l) peaks are…
We elaborate the recently introduced theory of flow stress, including yield strength, in polycrystalline materials under quasi-static plastic deformations, thereby extending the case of single-mode aggregates to multimodal ones in the…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
The unique properties of plastic crystals highlight their potential for use in solid-state refrigeration. However, their practical applications are limited by thermal hysteresis due to low thermal conductivity. In this study, the effect of…
Material properties controlled by evolving defect structures, such as mechanical response, often involve processes spanning many length and time scales which cannot be modeled using a single approach. We present a variety of new results…
When a metallic specimen is plastically deformed, its underlying crystal structure must often rotate in order to comply with its macroscopic boundary conditions. There is growing interest within the dynamic compression community in…
We present an approach to approximating static properties of glasses without experimental inputs rooted in the first-principles random structure sampling. In our approach, the glassy system is represented by a collection (composite) of…
Extreme pressures and temperatures create conditions that allow even hard and brittle materials to deform plastically. Despite extensive research, the upper limits of flow strength, the resistance to plastic flow, remain uncertain, and the…
Plastic deformation mediated by collective dislocation dynamics is investigated in the two-dimensional phase-field crystal model of sheared single crystals. We find that intermittent fluctuations in the dislocation population number…
Understanding how water interacts with graphene at the molecular level is essential for advancing nanomaterial applications in filtration, catalysis, and environmental technologies. This study establishes a quantitative baseline for…
We present a thermodynamic analysis of the recently discovered nitride ferroelectric materials using the classic Landau-Devonshire approach. The electrostrictive and dielectric stiffness coefficients of Al1-xScxN with wurtzite structure…