"Half-metallic ferromagnetism in the full-Heusler compounds \KCaX2\ (X = C, N, and O) "
Published in Computational Materials Science
The atomic displacement static waves inside a zone of elastic to plastic transformation
Published in Computational Materials Science
Abstract The sequence of transformations of initially ideal solid argon crystal under uniform deformation was revealed. It was found that the formation of dislocations started from the modulational instability.
Ordering effects on the electronic structures of AlN/GaN, InN/GaN and InN/AlN superlattices
Published in Computational Materials Science
Abstract The short-period group-III nitrides superlattices (SL’s) are now receiving a particular intention. Depending on the technique and conditions of growth, a number of many types of chemical ordering in nitride alloys can take place. It is demonstrated that partial ordering in these new structures reduces the band gap. In this paper, we invest...
A mixed-mode damage model for delamination growth applied to a new woven composite
Published in Computational Materials Science
Towards a Virtual Laboratory for Grain Boundaries and Dislocations
Published in MRS Online Proceedings Library
In order to perform a systematic study of the interaction between grain boundaries (GBs) and dislocations using molecular dynamics (MD), several tools need to be available. A combination of computational geometry and MD was used to build the foundations of what we call a virtual laboratory. First, an algorithm to generate GBs on face-centered cubic...
Elastic and electronic properties of Pbca-BN: First-principles calculations
Published in Computational Materials Science
A fully tetrahedrally bonded boron nitride (BN) allotrope with an orthorhombic structure (Pbca-BN, space group: Pbca) was investigated by first-principles calculations. In this work, we have investigated the structural, elastic, electronic properties and elastic anisotropy of Pbca-BN by density functional theory method with the ultrasoft pseudopote...
Cs adsorption on Ga0.5Al0.5As(001)β2 (2×4) surface: A first-principles research
Published in Computational Materials Science
Using plane-wave ultrasoft pseudopotential method based on first-principles density functional theory (DFT), the adsorption of Cs atoms on Ga0.5Al0.5As(001)β2 (2×4) reconstruction surface is investigated. Three adsorption sites: the top dimer site D, the T2′ site (which is near the empty dangling bonds) and T3 trench site are chosen from eight diff...
Multi-field modelling of hydride forming metals Part II: Application to fracture
Published in Computational Materials Science
In Part I of the present article, we formulated a continuum-based computational model for stress- and temperature-directed diffusion of hydrogen in metals that form brittle binary hydrides, such as Zr and Ti alloys. Among the space–time dependent parameters calculated by the model are the volume fraction and the mean orientation of hydride precipit...
Atomic structural evolution during glass formation of a Cu–Zr binary metallic glass
Published in Computational Materials Science
We have performed molecular dynamics simulations to study the evolution of local atomic structure of the Cu50Zr50 metallic glass during glass formation. It was found that the coordination number of the Cu atoms mainly distribute from 10 to 12, whilst that of the Zr atoms ranges from 13 to 15. The structural analysis showed that the icosahedral-like...
Geometrically nonlinear analysis of thin-walled structures using efficient Shell-based SPH method
Published in Computational Materials Science
In this paper a shell-based meshless formulation is proposed for the geometrically nonlinear analysis of thin-walled structures using an explicit dynamics scheme based on the Smoothed Particle Hydrodynamics (SPH) method. In the present investigation the SPH method is modified to deal with shell-like structures, while keeping its character of a stro...
