Showing papers in "Computational Materials Science in 2017"

TL;DR: In this article, a well-tested, three-dimensional, transient heat transfer and fluid flow model is used to accurately calculate transient temperature field for the residual stress and distortion modeling.

TL;DR: SeeK-path as discussed by the authors is a free online service to compute and visualize the first Brillouin zone, labeled k -points and suggested band paths for any crystal structure, that made available at http://www.materialscloud.org/tools/seekpath/.

TL;DR: It is shown that the proposed active learning approach to the fitting of machine learning interatomic potentials is highly efficient in training potentials on the fly, ensuring that no extrapolation is attempted and leading to a completely reliable atomistic simulation without any significant decrease in accuracy.

TL;DR: A multi-fidelity co-kriging statistical learning framework that combines variable-f fidelity quantum mechanical calculations of bandgaps to generate a machine-learned model that enables low-cost accurate predictions of the bandgap at the highest fidelity level is presented.

TL;DR: In this article, an idealized molten zone and temperature-dependent grain boundary mobility are implemented in a kinetic Monte Carlo model to predict three-dimensional grain structure in additively manufactured metals.

TL;DR: In this paper, an integrated computational materials science approach for selective laser melting (SLM) at the mesoscale is presented a particle dropping model was developed to simulate the representative powder-bed particle distribution of a measured titanium alloy powder Thermal fluid flow and resulting microstructural evolution of a set of laser scanned single tracks with different powder layer thicknesses and scanning speeds were also studied using both computational and experimental approaches.

TL;DR: An open-source Python framework for computational materials science simulation, analysis, and design with an emphasis on automation and extensibility, atomate provides both fully functional workflows as well as reusable components that enable one to compose complex materials science workflows that use a diverse set of computational tools.

TL;DR: The updated version of the database, now including 288 standardized structures in 92 space groups, is presented, including a complete description of each structure, including the formulas for the primitive vectors, all of the basis vectors, and the AFLOW commands to generate the standardized cells.

TL;DR: In this paper, the electronic properties of diverse transition metal (Fe, Co, Ni, Cu, Ag, Au, Rh, Pd, Pt and Ir)-embedded monolayer MoS 2 in the S-vacancy and the adsorption of various gas molecules were investigated using density functional theory.

TL;DR: In this article, a complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory has been developed, which provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations.

TL;DR: In this article, the authors highlight and categorize the most important and novel studies conducted to explore the mechanical behavior of nano-composites reinforced with carbon nanotubes (CNTs).

TL;DR: In this paper, the elastic behavior and thermodynamic properties of recently synthesized (Zr3−xTix)AlC2 MAX phases are investigated for the first time using density functional theory and the quasi-harmonic model.

TL;DR: In this paper, the attenuation law of interaction potential between CH 4 and multilayer graphene was obtained through theoretical analysis, which indicates the adsorption energy of CH 4 on monolayer graphene is closest to that on shale.

TL;DR: In this article, a framework for high-throughput first principles calculations that automatically generates tight-binding hamiltonians without any additional input is presented, with the intent to simplify the selfconsistent calculation of Hubbard U corrections, the calculations of phonon dispersions, elastic properties, complex dielectric constants, and electronic transport coefficients.

TL;DR: In this paper, exchange-correlation functionals with corrections for van der Waals interactions were tested for hexagonal boron nitride, both in the form of bulk and bilayer.

TL;DR: Li-decorated freestanding borophene is a potential hydrogen storage medium as discussed by the authors, and its hydrogen storage capacity reaches up to 13.7% with an average adsorption energy of 0.142 and 0.176eV/H2 for vDW, LDA and PBE functional without the consideration of temperature.

TL;DR: Two benchmark problems are proposed that cover the physics of solute diffusion and growth and coarsening of a second phase via a simple spinodal decomposition model and a more complex Ostwald ripening model.

TL;DR: In this article, two layered molybdenum trioxides with orthorhombic (α -MoO3) and monoclinic structure have been investigated comparatively using several state-of-the-art functionals including optB88-vdW and HSE06.

TL;DR: In this paper, the 2NN MEAM formalism has been used to describe various fundamental alloy behaviors (structural, elastic and thermodynamic behavior of solution and compound phases), mostly in reasonable agreements with experimental data or first-principles calculations.

TL;DR: A key new aspect of the rapid phase-field development approach that is discussed in detail is the automatic symbolic differentiation capability, used to compute derivatives of the free energy density functionals, and removes potential sources of human error while guaranteeing that the nonlinear system Jacobians are accurately approximated.

TL;DR: In this paper, the authors simulated the separation performance of heavy metal ions using nanoporous graphene surfaces as reverse osmosis membranes with functionalized groups (boron, nitrogen and hydroxyl groups).

TL;DR: In this paper, a new language, AFLUX, is proposed to enable remote search operations on the AFLOW set of computational materials science data repositories, which facilitates the verification and validation of the data in the data repositories.

TL;DR: A general experimental design framework for optimally guiding new experiments or simulations in search of new materials with desired properties is proposed and the performance of the proposed method is analyzed to compare it with other experimental design approaches, namely random selection and pure exploitation.

TL;DR: In this article, the authors employed a reactive molecular dynamics simulations to study the process of the silica abrasive particle sliding on the Si substrate in the aqueous H2O2 in order to clarify the atomistic mechanisms of the Si chemical mechanical polishing (CMP) process.

TL;DR: Automatic QUantitative Analysis of Microscopy Images (AQUAMI): a Python package which can automatically analyze micrographs and extract quantitative information to characterize microstructure features and is robust against large changes in magnification, focus, illumination, and noise.

TL;DR: In this paper, the size dependency of electronic, optical and photocatalytic properties of monolayer phosphorus quantum dots are systematically investigated and it is shown that these nanostructures possess highly tunable energy gap and work function; their frontier molecular orbitals straddle the water redox potentials with reasonable oxidizing and reducing power.

TL;DR: In this paper, the structural, elastic, and electronic properties of newly synthesized Zr2(Al0.58Bi0.42)C and Zr 2(Al 0.3Sb0.7)C MAX nanolaminates were studied using first-principles density functional theory (DFT) calculations for the first time.

TL;DR: In this article, a 2D Cellular Automaton (CA) model was developed to visually and quantitatively predict the microstructural evolution of magnesium alloy AZ31B during hot deformation Hot compressive and metallographic tests were carried out to evaluate the CA model parameters including the work hardening coefficient, dynamic recovery (DRV) coefficient, nucleation rate and grain boundary mobility.

TL;DR: In this article, an original geometrical model based on randomly packed spheres using Laguerre-Voronoi tessellations was proposed to simulate the microstructure of open cell foams.

TL;DR: In this paper, the deformation mechanisms of 6H-SiC under nano-machining are explored with the aid of large-scale molecular dynamics analysis, and the results showed that with increasing the depth of cut 6HSiC undergoes transition from elastic deformation to continuous plastic deformation and then to intermittent cleavage.