Preface
Published in Computational Materials Science
The effect of interfacial imperfections on plastic deformation in nanoscale metallic multilayer composites
Published in Computational Materials Science
Nanoscale metallic multilayer (NMM) composites represent a class of advanced engineering materials that are shown to exhibit high structural stability, mechanical strength, high ductility, toughness and resistance to fracture and fatigue. This paper addresses the question of the effect of the interface imperfections on the strengthening of NMMs wit...
On the effect of deformation twins on stability of B19′ structure in NiTi martensite
Published in Computational Materials Science
The present study is focused on discrepancy between theoretically predicted (base centered orthorhombic B33) and experimentally observed (monoclinic B19′) ground state structures of NiTi martensite. In particular, we deal with a hypothesis on possible effect of presence of twins on the martensite structure. Several models of (100) twins in NiTi mar...
Pressure induced metallization of fordite SnNb2O6 from first principles
Published in Computational Materials Science
From DFT based calculations establishing energy-volume equations of state, a proposition of high pressure candidate structures with reduced volumes, namely columbite and trirutile are proposed for fordite mineral SnNb2O6. The key effect is the destabilization of divalent tin in fordite towards tetravalent state upon compression. This is helped with...
A finite-element analysis of intragranular microcracks in metal interconnects due to surface diffusion induced by stress...
Published in Computational Materials Science
Based on the classical theory of surface diffusion and evaporation–condensation, a finite-element program is developed for simulating the shape instability of intragranular microcracks in metal interconnects due to surface diffusion induced by stress migration. Unlike previously published works, this paper also explores the effects of the linewidth...
Ab initio study of the structural, electronic and elastic properties of anti-fluorite Li2X (X=S and Te) compounds under ...
Published in Computational Materials Science
The structural, electronic and elastic properties of anti-fluorite Li2X (X=S and Te) compounds were investigated by means of density functional theory.The generalized gradient approximation (GGA) within the Perdew–Burke–Ernzerhof (PBE) scheme and the local density approximation (LDA) with the Teter–Pade (TP) parameterization have been used for the ...
First principles calculations of structural, electronic and optical properties of Zn1−xBexSeyTe1−y quaternary alloys
Published in Computational Materials Science
The structural, electronic and optical properties of Zn1−xBexSeyTe1−y quaternary alloys are investigated using the full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). We used both the Wu–Cohen and the Engel–Vosko generalized gradient approximations of the exchange-correlation energy that are based...
First-principles study of high-pressure crystal structures and superconductivity of Li3Be alloy
Published in Computational Materials Science
Lithium alloys have attracted great interest for various structures and superconductivity under high-pressure. A pressure-induced phase transformation from previously proposed C2/m phase to a newly predicted monoclinic P21/c phase is observed at pressures above 92GPa, by using particle-swarm optimization algorithms for crystal structure prediction....
Design of 3D carbon nanotube-based nanostructures and prediction of their extra-strong mechanical properties under tensi...
Published in Computational Materials Science
A novel 3D nanostructure which can be potentially applied in reinforcement of composites with enhanced interfacial adhesion is constructed by orderly connecting carbon nanotubes (CNTs) of different lengths. A representative element (RE) of CNTs and unique assembly method of the desired 3D nanostructures are described in detail. It is validated by t...
Effects of the fiber orientation and fiber aspect ratio on the tensile strength of Csf/Mg composites
Published in Computational Materials Science
To understand the effects of the fiber orientation and fiber aspect ratio on the tensile strength of Csf/Mg composites, several different representative volume units were generated by using the random sequential adsorption algorithm. And the longitudinal elastic modulus and stress–strain responses of Csf/Mg composites were predicted by finite eleme...
