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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...
Phase transition of Nowotny–Juza NaZnX (X=P, As and Sb) compounds at high pressure: Theoretical investigation of structu...
Published in Computational Materials Science
A theoretical study of structural, electronic, elastic and phonon properties of NaZnX (X=P, As and Sb) compounds is presented by performing ab initio calculations based on density-functional theory using the full-potential linear augmented plane wave (FP-LAPW) and pseudopotential plane wave method. The generalized-gradient approximation (GGA) and t...
Preface
Published in Computational Materials Science
A first principle study of electronic band structures and effective mass tensors of thermoelectric materials: PbTe, Mg2S...
Published in Computational Materials Science
The state-of-the-art full-potential linearized augmented-plane wave methods have been employed to study the electronic structures of four thermoelectric materials PbTe, Mg2Si, FeGa3 and CoSb3 belonging to chalcogenide, silicide, correlated systems and skutterudite group, respectively. Here we used the PBEsol exchange correlation functional, which p...
Mechanical behavior prediction of TWIP steel in plastic deformation
Published in Computational Materials Science
This study aims to predict the influence of twinning volume fraction and grain size on the mechanical behavior of TWIP steel in plastic deformation with a dislocation-based model considering austenite twinning. The preceding model was implemented into FEM codes based on the conventional elastoplasticity increment theory, and verified by the experim...
Effects of post-necking hardening behavior and equivalent stress–strain curves on the accuracy of M–K based forming limi...
Published in Computational Materials Science
A rate dependent Taylor type crystal plasticity formulation is employed to study the effects of post-necking hardening behavior on the Marciniak–Kuczynski (M–K) based forming limit diagram predictions. Three uniaxial stress–strain curves, identical up to the necking region, with three different post-necking hardening behaviors are generated using c...
Adsorption of Na on intrinsic, B-doped, N-doped and vacancy graphenes: A first-principles study
Published in Computational Materials Science
We investigate the adsorption of Na atoms on intrinsic graphene and three types of doped graphenes using the first-principles method of density functional theory combined with the pseudopotential approximation. The results indicate that three types of graphenes, i.e. doped with B and N to replace C atoms, and with vacancies by removing C atoms, exh...
The Fe substitution in Nd2(Fe,M)14B (M=Si, Ge and Sn): A first-principles study
Published in Computational Materials Science
The preferential site substitution of Fe by Si, Ge and Sn and its effect on magnetic moments have been studied in Nd2Fe14B by a first-principles density functional calculation. The substitution energies of Si and Ge are positive at the sites of 4e, 8j2 and 16k1 while the values are negative at the sites of 4c, 8j1 and 16k2. However, the substitutio...
