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We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
Molecular dynamics simulations on tensile deformation of initially defect free single crystal copper nanowire oriented in <001>{100} has been carried out at 10 K under adiabatic and isothermal loading conditions. The tensile behaviour was…
The residual stress greatly affects the mechanical behavior of a material. In this work, the effect of residual stress on the isothermal tensile behavior of a NiTi shape memory alloy is studied. The focused ion beam and digital image…
This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are derived from density functional theory (DFT) calculations and…
Ferroelectric thin films present a powerful platform for next generation computing and memory applications. However, domain morphology and dynamics in buried ferroelectric stacks have remained underexplored, despite the importance for real…
Molecular dynamics (MD) is employed to investigate the plastic deformation mechanisms of single crystalline yttria-stabilized tetragonal zirconia (YSTZ) nanopillars under uniaxial compression. Simulation results show that the nanoscale…
We provide a detailed microscopic characterization of the influence of defects-induced disorder onto the Dirac spectrum of three dimensional topological insulators. By spatially resolved Landau-levels spectroscopy measurements, we reveal…
An efficient and reliable stress computation algorithm is presented, which is based on implicit integration of the local evolution equations of multiplicative finite-strain plasticity/viscoplasticity. The algorithm is illustrated by an…
A theoretical-experimental methodology for failure analysis of the c-Al0.66Ti0.33N / Interface / M2 steel coating system is proposed here. This c-Al0.66Ti0.33N coating was deposited by the arc-PVD technique. For coating modeling the…
Present paper reports, the structural, microstructural, electrical, dielectric properties and ion dynamics of a sodium based solid polymer electrolyte films comprising of PEO8-NaPF6+ x wt. % SN. The structural and surface morphology…
The susceptibility of nickel-based superalloys to processing-induced crack formation during laser powder-bed additive manufacturing is studied. Twelve different alloys -- some of existing (heritage) type but also other newly-designed ones…
Hybrid systems consisting of metal-fullerene composites exhibit intriguing properties but often suffer from thermal instability. With proper control, such instability can be harnessed to enable the formation of sophisticated nanostructures…
The interaction of crystalline defects leads to strain hardening in bulk metals. Metals with high stacking fault energy (SFE), such as aluminum, tend to have low strain hardening rates due to an inability to form stacking faults and…
The mechanical response of almost pure single-crystal micro-pillars under compression exhibits a highly localized behavior that can endanger the structural stability of a sample. Recent experiments revealed that the mechanical response of a…
Radiation-enhanced precipitation of Cr-rich {\alpha}' in irradiated Fe-Cr alloys, which results in hardening and embrittlement, depends on the irradiating particle and the displacement per atom (dpa) rate. Here, we utilize a Cahn-Hilliard…
Precipitates are main microstructural features to provide high temperature creep strength and radiation resistance in structural materials for fusion energy systems. However, the mechanisms of precipitate stability under irradiation in…
We perform extensive molecular dynamics simulations of dense liquids composed of bidisperse dimer- and ellipse-shaped particles in 2D that interact via repulsive contact forces. We measure the structural relaxation times obtained from the…
This work outlines a diffuse interface method for the study of fracture and fragmentation in ductile metals at high strain-rates in Eulerian finite volume simulations. The work is based on an existing diffuse interface method capable of…
Precipitate-matrix interactions govern the mechanical behavior of precipitate strengthened Al-based alloys. These alloys find a wide range of applications ranging from aerospace to automobile and naval industries due to their low cost and…
This study investigates the mode I intra-laminar fracture and size effect in Discontinuous Fiber Composites (DFCs). Towards this goal, the results of fracture tests on geometrically-scaled Single Edge Notch Tension (SENT) specimens are…