Related papers: Multi-scale modelling to estimate spall parameters…
In this paper we have explored computationally the solidification process of large nickel clusters. This process has the characteristic features of the first order phase transition occurring in a finite system. The focus of our research is…
The details of phase separation of a Ni-6.5Al-9.9Mo aged at 978 K for aging times ranging from 0.125 to 1024 h are investigated by atom-probe tomography and lattice-kinetic Monte Carlo (LKMC) simulations. On the basis of the temporal…
Dislocations in ceramics have recently gained renewed research interest, in contrast to the traditional belief that ceramics are inherently brittle. Understanding dislocation mechanics in representative oxides is beneficial for effective…
Primary crystallization in high Al-content metallic glasses is driven by nanometer-diameter regions with internal structure similar to fcc Al. Comparison of fluctuation electron microscopy (FEM) data to FEM simulations of fcc Al clusters…
We describe a powerful methodology for numerical solution of 3-D self-gravitational hydrodynamics problems with extremely high resolution. Our method utilizes the technique of local adaptive mesh refinement (AMR), employing multiple grids…
Water scarcity is a reality in our world, and scenarios predicted by leading scientists in this area indicate that it will worsen in the next decades. However, new technologies based in low-cost seawater desalination can prevent the worst…
The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 crystal, a bulk transformation to alpha-Al2O3 by an FCC-to-HCP…
Anisotropic core-shell model of a nano-grained polycrystal is extended to estimate the effective elastic stiffness of several metals of hexagonal crystal lattice symmetry. In the approach the bulk nanocrystalline material is described as a…
Single crystal growth of {\alpha}-Na$_x$MnO$_2$ (x = 0.90) is reported via the floating zone technique. The conditions required for stable growth and intergrowth-free crystals are described along with the results of trials under alternate…
In this paper the state-of-the-art for exploiting the unique physical and chemical properties of crystalline materials and their possible applications for development of crystalline nanocomposites with the tailored anisotropy were…
Functionally graded material (FGM) is a class of advanced materials, consisting of two (or more) different constituents, that possesses a continuously varying composition profile. With the advancement of nanotechnology, applications of FGMs…
We used molecular dynamics simulations based on a potential model in analogy to the Tight Binding scheme in the Second Moment Approximation to simulate the effects of aluminum icosahedral grains (dispersoids) on the structure and the…
In colloid and nanoparticle chemistry, particle size, shape, crystallinity, surface morphology and composition are controlled by employing the mechanisms of burst nucleation, diffusional growth, aggregation, or their combinations. Here we…
Size plays an important role on the deformation mechanism of nanopillars. With decreasing size, many FCC nanopillars exhibit dislocation starvation state which is responsible for their high strength. However, many details about the…
We present a new idea to understand the structure of nuclei, which is comparing to the liquid drop model. After discussing the probability that the nuclear system may be a fractal object with the characteristic of self-similarity, the…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
Since the turn of the millennium, capitalizing on modern advances in mathematics and computation, a slew of computational models have been proposed in the literature with the objective of describing the nucleation and propagation of…
Comprehensive characterization of nanomaterials for medical applications is a challenging and complex task due to the multitude of parameters which need to be taken into consideration in a broad range of conditions. Routine methods such as…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying the electron emission characteristics and the atomic structure evolution of micro- and nano-protrusions made of pure…
Crack microgeometries pose a paramount influence on effective elastic characteristics and sonic responses. Geophysical exploration based on seismic methods are widely used to assess and understand the presence of fractures. Numerical…