Results 71 to 80 of about 32,414 (264)

Formulation and optimization of the energy-based blended quasicontinuum method [PDF]

, 2013
We formulate an energy-based atomistic-to-continuum coupling method based on blending the quasicontinuum method for the simulation of crystal defects. We utilize theoretical results from Van Koten and Luskin [32] and Ortner and Van Koten [24] to derive ...
Luskin, Mitchell Barry, Ortner, Christoph, Van Koten, B.   +2 more
core   +1 more source

Atomistic simulations in the Fe–C system

Computational Materials Science, 2009
Abstract We improved an embedded atom (EAM) interatomic potential for the description of defective body-centered cubic α-Fe containing C interstitials. Guided by first principles calculations results the potential was developed to reproduce experimental information such as the dilute heat of solution of carbon, the vacancy-carbon binding energy and ...
Ruda, Margarita, Farkas, Diana, Garcia, Griselda   +2 more
openaire   +3 more sources

Solid‐State Diffusion and Intermetallic Phase Formation in Roll‐Bonded Mg–Zn Composites With Kirigami‐Patterned Inlay

Advanced Engineering Materials, EarlyView.
Mg–Zn composites with a thickness of 0.21 mm were fabricated using roll bonding of a kirigami‐patterned Mg alloy inlay within a Zn matrix. Thermal activation following this process led to the formation of tailored intermetallic structures, which provided the composite with enhanced flexural strength.
Yaroslav Frolov, Oleksandr Bobukh, Christian Klose, Florian Nürnberger, Hans Jürgen Maier   +4 more
wiley   +1 more source

Integrated atomistic process and device simulation of decananometre MOSFETs [PDF]

, 2002
In this paper we present a methodology for the integrated atomistic process and device simulation of decananometre MOSFETs. The atomistic process simulations were carried out using the kinetic Monte Carlo process simulator DADOS, which is now integrated ...
Roy, G., Adamu-Lema, F., Asenov, A., Roy, S., Jaraiz, M.   +4 more
core   +1 more source

Karl Popper and the Mechanisms of Hydrogen Embrittlement

Advanced Engineering Materials, EarlyView.
Representation of the beginning of loss of ductility rather than embrittlement. Small concentrations of hydrogen in a diffusible form within iron are well‐established to harm the mechanical integrity of steels. There are theories that attempt to explain the pernicious role of hydrogen.
H. K. D. H. Bhadeshia
wiley   +1 more source

Multiscale simulation strategies and mesoscale modelling of gas and liquid flows

, 2009
This paper was presented at the 2nd Micro and Nano Flows Conference (MNF2009), which was held at Brunel University, West London, UK. The conference was organised by Brunel University and supported by the Institution of Mechanical Engineers, IPEM, the ...
2nd Micro and Nano Flows Conference (MNF2009), Kalweit, M, Drikakis, D   +2 more
core  

Atomistic Molecular Dynamic Simulations of Multiferroics

Physical Review Letters, 2012
A first-principles-based approach is developed to simulate dynamical properties, including complex permittivity and permeability in the GHz-THz range, of multiferroics at finite temperatures. It includes both structural degrees of freedom and magnetic moments as dynamic variables in Newtonian and Landau-Lifshitz-Gilbert (LLG) equations within molecular
Dawei, Wang, Jeevaka, Weerasinghe, L, Bellaiche   +2 more
openaire   +3 more sources

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source

Multimodal Data‐Driven Microstructure Characterization

Advanced Engineering Materials, EarlyView.
A self‐consistent autonomous workflow for EBSP‐based microstructure segmentation by integrating PCA, GMM clustering, and cNMF with information‐theoretic parameter selection, requiring no user input. An optimal ROI size related to characteristic grain size is identified.
Qi Zhang, Santiago Benito, Özge Özgün, Sebastian Weber, Markus Stricker   +4 more
wiley   +1 more source

Atomic scale models of dislocation cores in minerals: progress and prospects

, 2010
Recent advances in computer simulation at the atomic scale have made it possible to probe the structure and behaviour of the cores of dislocations in minerals.
A. M. Walker, P. Cordier, P. Carrez, Walker, AM, Carrez, P, Cordier, P   +5 more
core   +1 more source