Showing papers in "Computational Materials Science in 2012"

TL;DR: A flow as discussed by the authors is a software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds, which is available for the scientific community on the website of the materials research consortium.

TL;DR: An extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW is presented, which currently contains over 150,000 thermodynamic entries for alloys.

TL;DR: In this paper, the authors provide an introduction to the development of the nonlocal continuum theory in modeling the nano-materials, survey the different non-local continuum models, and motivate further applications of nonlocal theory to nanomaterial modeling.

TL;DR: In this paper, the authors summarized research work related to materials with zero, or negative Poisson's ratio, referred to as auxetic materials, and predicted that future research will be in the direction of disordered microstructures utilizing the homogenization method.

TL;DR: In this article, the elastic response of hexagonal boron nitride monolayer (h-BN) was studied using ab initio density functional theory and the elastic constants of the 2D hexagonal structures were obtained by expanding the elastic strain energy density in a Taylor series.

TL;DR: In this paper, the authors examined the trends in structural, electronic properties and relative stability of a representative group of 2D (graphene-like, GL) materials: titanium carbides and nitrides.

TL;DR: In this article, the phase field partial differential equations (PDEs) are solved simultaneously together with PDEs describing additional physics, such as solid mechanics and heat conduction, using the Jacobian-free Newton Krylov Method.

TL;DR: This work develops a new method based on polynomial interpolation that avoids the need of matching mesh condition on opposite RVE boundaries.

TL;DR: In this article, the fracture strength of a hexagonal monolayer network of carbon atoms with Stone-Wales type defects and vacancies was investigated using molecular dynamics simulations at different temperatures.

TL;DR: In this paper, size dependent linear free flexural vibration behavior of functionally graded (FG) nanoplates using the iso-geometric based finite element method was investigated using non-uniform rational B-splines.

TL;DR: In this paper, a series of carbon allotropes related to graphene, called graphyne, graphdiyne, gaphene-3, graphene-4 and graphene-5 are constructed by connecting two adjacent hexagonal rings with different number of acetylenic linkages.

TL;DR: In this paper, a method for inverse identification of Johnson Cook parameters based on the Levenberg-Marquardt search algorithm is presented, using a particular set of Johnson-Cook parameters to describe the material behaviour.

TL;DR: In this article, the potential of single-layered graphene sheet (SLGS) as a nanomechanical sensor is explored based on the nonlocal Kirchhoff theory of plates which incorporates size effects into the classical theory.

TL;DR: In this article, the thermal conductivity of PbTe bulk is first studied in the temperature range 300-800 K, where a small vacancy concentration is taken into consideration. And the authors found that the majority of thermal conductivities are contributed by acoustic phonon modes with mean free paths below 100nm.

TL;DR: In this paper, a microstructure based approach by means of representative volume element (RVE) was employed for the purpose of predicting the mechanical properties of dual-phase steels.

TL;DR: In this paper, a simulation of temperature distribution in a single metallic powder layer for laser micro-sintering using finite element analysis (FEA) has been proposed, taking into account the adoption of ANSYS μMKS system of units, the transition from powder to solid and the utilization of moving laser beam power with a Gaussian distribution.

TL;DR: In this article, the authors analyzed the properties of the re-entrant and the rolling-up mechanism of a 2D periodical lattice and showed that the predicted homogenized properties depend on the slenderness of the beam.

TL;DR: In this paper, two different damage mechanics methods were employed to study the interaction between failure modes in dual phase (DP) steels by means of a representative volume element (RVE).

TL;DR: In this article, a computational numerical-analytical model of nano-reinforced polymer composites is developed taking into account the interface and particle clustering effects, which is employed to analyze the interrelationships between microstructures and mechanical properties of nanocomposites.

TL;DR: In this paper, a comprehensive mechanical characterization of VHB 4910 has been carried out using different standard experiments such as single-step relaxation tests, multispectral relaxation tests and loading-unloading cyclic tests.

TL;DR: In this paper, the equilibrium geometries, stabilities, and electronic properties of toxic CO and NO molecule adsorptions on the exterior surface of Al 12 N 12 nano-cage were investigated through density functional calculations.

TL;DR: In this paper, the effects of alloying elements on the elastic constants of Ni3Al were analyzed and the effect of Alloying Elements (Mo, Re, Ta, W, Ti, Co, Nb, Ru, Cr, Y) on the lattice parameters were calculated and compared with the values fitted from experimental data.

TL;DR: In this article, a two-dimensional numerical fracture model for osteonal bovine cortical bone was developed with account for its microstructure using extended finite element method (X-FEM).

TL;DR: In this paper, a phase field-based model of evaporation-induced and substrate-induced phase-separation in ternary systems is proposed to predict the evolution of morphology during solvent-based fabrication of organic thin films.

TL;DR: In this article, a tool wear mechanism during single point diamond turning of cubic silicon carbide (SiC) was analyzed using a molecular dynamics simulation with a realistic analytical bond order potential (ABOP) based potential energy function.

TL;DR: In this article, the small-size effects on flow field in a nano-scale fluid-structure interaction (FSI) problem may generate erroneous results for coupled vibrations of nanotubes conveying fluid by considering the small size effects on the flow field.

TL;DR: In this article, the authors identify the accuracy of each formalism through direct comparison of the predicted and actual post-weld residual stress field developed in a three-pass 316LN stainless steel slot weldment.

TL;DR: In this article, the free longitudinal vibration of axially functionally graded (AFG) tapered nanorods with variable cross-section based on the nonlocal elasticity theory is reported.

TL;DR: In this article, a series of transition metal ion mononitrides (ScN, TiN, VN, CrN, ZrN, NbN) were modeled in the framework of ab initio plane wave spin-polarized calculations using the generalized gradient and local density approximations.

TL;DR: This extension of the original algorithm provides a mapping from atomic configurations to consecutive integers when only a subset (fixed concentration) of all possible configurations is under consideration, which results in a minimal hash table and perfect hash function that enables an efficient method for enumerating the configurations of large unit cells.