This paper aims to apply a recently developed numerical scheme towards multi-time scale modeling, which we refer to as ‘Practical Time Averaging’ (PTA), to molecular dynamical (MD) systems. In the first part, we investigate the fine-scale dynamics of a one-dimensional chain of identical particles under cyclic loading. Assuming a double-well interatomic potential among adjacent particles leads t...

Dynamic Strain Ageing (DSA) has reached widespread acceptance since its proposal in the 1940’s as mechanism behind Portevin-Le Chatelier effect ferritic steels. However, it remains an open question to whether classical can be extended Face-Centred Cubic (FCC) alloys, including nickel-based superalloys, often implicitly assumed. Given historical link between serrated flow and loss of ductility s...

Abstract Nickel-base superalloys are extensively used in the production of gas turbine hot-section components as they offer exceptional creep strength and superior fatigue resistance at high temperatures. Such improved properties due to presence precipitate-strengthening phases such Ni3Ti or Ni3Al (γ′ phases) normally face-centered cubic (FCC) structure solidified nickel. Although this second p...

The authors propose a simple theory of thermodynamic properties nitrogen solutions in liquid Ni–Cr alloys. This is completely analogous to the for alloys Fe–Cr and Fe –Mn systems proposed previously by 2019 2020. based on lattice model solutions. assumes FCC lattice. In sites this are atoms Ni Cr. Nitrogen located octahedral interstices. atom interacts only with metal neighboring it. interactio...

Fine equiaxed grain regions are frequently observed in additively manufactured Inconel 718 alloy. Based on a grain-to-grain orientation analysis using EBSD, many assemblies of neighboring grains these have been found to display multiple-twins relationships sharing common 〈110〉 directions and exhibiting 5-fold symmetry. This is an experimental proof that the refinement inconel due Icosahedral Sh...

Competing, coverage-dependent pathways for ethane (CH3CH3) decomposition on Ni(111) are proposed on the basis of quantum mechanics (QM) calculations, performed by using the PBE flavor of density functional theory (DFT), for all C2Hy species adsorbed to a periodically infinite Ni(111) surface. For CH2CH3, CHCH3, and CCH3, we find that the surface C is tetrahedral in each case, with the surface C...

The finite-temperature magnetism of Ni and permalloy in body-centered-cubic bcc and face-centered-cubic fcc phases is studied theoretically using ab initio supercell calculations and Green’s function methods. The results confirm and explain the general experimental trend that the fcc phases have higher Curie temperatures than the bcc counterparts. In addition, the spin-wave stiffness constants ...

PURPOSE Factors that support self-efficacy in family-centered care (FCC) must be understood in order to foster FCC in trainees. Using social cognitive theory, the authors examined (1) how three supportive experiences (observing role models, practicing for mastery, and receiving feedback) influence self-efficacy with FCC during rounds and (2) whether the influence of these supportive experiences...