Related papers: A Surface Stacking Fault Energy Approach to Predic…
The accurate calculation and uncertainty quantification of the characteristics of spent nuclear fuel (SNF) play a crucial role in ensuring the safety, efficiency, and sustainability of nuclear energy production, waste management, and…
The purpose of this study is threefold: first, to identify a scheme for the determination of the surface energy coefficient a_surf that offers the best compromise between robustness, precision, and numerical efficiency; second, to analyze…
Grain boundaries can block slip-band propagation and generate intense local stress and strain fields that influence subsequent deformation and damage initiation in polycrystalline metals. Conventional geometric criteria, such as Schmid…
Molecular dynamics simulations have been performed to understand the variations in deformation mechanisms of Cu nanowires as a function of orientation and loading mode (tension or compression). Cu nanowires of different crystallographic…
The standard hydrodynamic Drude model with hard-wall boundary conditions can give accurate quantitative predictions for the optical response of noble-metal nanoparticles. However, it is less accurate for other metallic nanosystems, where…
The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potential linearized augmented planewave (FLAPW) method to evaluate…
Molecular Dynamics (MD) simulations have been carried out to investigate the deformation behaviour of <110>/{111} body centered cubic (BCC) Fe nanowires under tensile and compressive loading. An embedded atom method (EAM) potential was used…
Austenitic stainless steels with low carbon have exceptional mechanical properties and are capable to reduce embrittlement, due to high chromium and nickel alloying, thus they are very attractive for efficient energy production in extreme…
We perform extended Thomas-Fermi calculations in the Wigner-Seitz cell below and above neutron drip with realistic functionals. The resulting energy density is decomposed as a sum of bulk terms and a surface term, and a compressible liquid…
Microscopic optical potentials have been successful in describing nucleon-nucleus and nucleus-nucleus scattering. Some essential ingredients of the framework, however, have not been examined in detail. Applicability of the microscopic…
The configuration of graphene (GE) sheet conforming to the spherical surface substrate is studied through theoretical model and molecular simulations. Two basic configurations are observed: fully conformation and wrinkling. The final…
Carbon nanofibers (NFs) have been envisioned with broad promising applications, such as nanoscale actuators and energy storage medium. This work reports for the first-time super-elastic tensile characteristics of NFs constructed from a…
The present work discusses the micro-mechanism of low cycle fatigue (LCF) crack growth in smooth bar specimens of Haynes 282. Two parametric approaches, i.e. crack tip opening angle (CTOA) and maximum tangential stress ({\theta}MTS) have…
The impact of twin boundaries (TBs) on the microstructure evolution and plastic deformation mechanisms of face-centered cubic (FCC) metals has been extensively studied since the discovery that nanotwinned materials exhibit a favorable…
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…
Spiking Neural Networks (SNNs) have emerged as a promising alternative to traditional Deep Neural Networks for low-power computing. However, the effectiveness of SNNs is not solely determined by their performance but also by their energy…
This work presents a rigorous mathematical formulation for topology optimization of a macrostructure undergoing ductile failure. The prediction of ductile solid materials which exhibit dominant plastic deformation is an intriguingly…
We apply the Green's function based full-potential screened Korringa-Kohn-Rostoker method in conjunction with the local density approximation to study the surface energies of the noble and the fcc transition and $sp$ metals. The orientation…
Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomenon associated with surfaces such as evaporation and adsorption. Studying surface energies at finite…
We report results of large-scale molecular-dynamics (MD) simulations of dynamic deformation under biaxial tensile strain of pre-strained single-crystalline nanometer-scale-thick face-centered cubic (fcc) copper films. Our results show that…