BT
B.J. Thijsse
82 records found
1
The behaviour of 11 differently oriented iron-precipitate interfaces under mixed loading conditions is studied with molecular dynamics simulations. We find that the interface structure and the change in this structure play a key role in the response to the loading. The structure
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The behaviour of 11 differently oriented iron-precipitate interfaces under a shear load is studied with molecular dynamics simulations. We find that the behaviour depends not only on the interface orientation but also on the shear direction. Furthermore, for many interfaces the p
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The friction behavior of atomically stepped metal surfaces under contact loading is studied using molecular dynamics simulations. While real rough metal surfaces involve roughness at multiple length scales, the focus of this paper is on understanding friction of the smallest scal
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Effect of water content on the thermal degradation of amorphous polyamide 6,6
A collective variable-driven hyperdynamics study
Thermal degradation under wet conditions is considered as an important aging mechanism in polyamide 6,6 (PA 6,6). The effect of water on thermal degradation of amorphous PA 6,6 is investigated at relatively low temperatures, varying from 1000 to 2000 K, using reactive force field
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Single dislocations and dislocation pile-ups at crystalline interfaces cause stress concentrations. This can lead to decohesion of the interfaces under tensile loading. To describe this decohesion quantitatively, a cohesive law for planar crack growth at iron/precipitate interfac
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The impingement of edge dislocations on nano-scale interfaces formed when bringing in contact aluminum crystals is investigated using molecular dynamics simulations. Dislocations, inserted in the bottom crystal, glide towards the contact when the two crystals are pressed together
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Results are presented of large-scale Molecular Dynamics simulations of low-energy He bombardment of W nanorods, or so-called 'fuzz' structures. The goal of these simulations is to see if ballistic He penetration through W fuzz offers a more realistic scenario for how He moves thr
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We perform reactive molecular dynamics simulations to investigate the mechanism of chemical aging of polyamide polymers by means of hydrolysis in an acidic solution at high temperature. The molecular dynamics approach is based on the ReaxFF reactive force field. The role of tempe
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Molecular dynamics simulations are performed to obtain a better understanding of the interactions of single dislocations and dislocation pile-ups with interfaces between iron and a precipitate. The material properties of the precipitate material and the iron-precipitate interacti
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