Methods for atomistic abrasion simulations of laterally periodic polycrystalline substrates with fractal surfaces

Eder, Stefan J.; Bianchi, Davide; Cihak-Bayr, Ulrike; Gkagkas, Konstantinos

doi:10.1016/j.cpc.2016.10.017

Cited by 20 publications

(21 citation statements)

References 57 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Refs. [19][20][21][22][23][24][25][26][27]. During the last decade, additionally, the use of density functional theory (DFT) calculations has been introduced in nanotribology, see, e.g., Refs.…”

Section: Introductionmentioning

confidence: 99%

Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations

Feldbauer

Wolloch

Bedolla

et al. 2018

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C) interfaces, respectively, were investigated within the framework of density functional theory (DFT). To this end the approach, contact, and subsequent separation of two atomically flat surfaces consisting of the aforementioned pairs of materials were simulated. These calculations were performed for the clean as well as oxygenated and hydrogenated Al and C surfaces, respectively. Various contact configurations were considered by studying several lateral arrangements of the involved surfaces at the interface. Material transfer is typically possible at interfaces between the investigated clean surfaces; however, the addition of O to the Al and H to the C surfaces was found to hinder material transfer. This passivation occurs because of a significant reduction of the adhesion energy at the examined interfaces, which can be explained by the distinct bonding situations.

show abstract

Section: Introductionmentioning

confidence: 99%

Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations

Feldbauer

Wolloch

Bedolla

et al. 2018

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

show abstract

“…Our simulations were performed using the open-source MD code LAMMPS [ 32 ], which has become the de-facto standard for meshless simulations in academic tribological research. The polycrystalline MD model measures

, contains approximately 25 million atoms, and was prepared as explained in [ 33 , 34 ]. Boundary constraints were applied to the lower 3 Å of the model, where a “sacrificial layer” of ∼10 nm grains was attached to the “working layer” of ∼40 nm grains so none of the occurring mechanisms would be externally constrained.…”

Section: Methodsmentioning

confidence: 99%

Effect of Temperature on the Deformation Behavior of Copper Nickel Alloys under Sliding

et al. 2020

Self Cite

View full text Add to dashboard Cite

The microstructural evolution in the near-surface regions of a dry sliding interface has considerable influence on its tribological behavior and is driven mainly by mechanical energy and heat. In this work, we use large-scale molecular dynamics simulations to study the effect of temperature on the deformation response of FCC CuNi alloys of several compositions under various normal pressures. The microstructural evolution below the surface, marked by mechanisms spanning grain refinement, grain coarsening, twinning, and shear layer formation, is discussed in depth. The observed results are complemented by a rigorous analysis of the dislocation activity near the sliding interface. Moreover, we define key quantities corresponding to deformation mechanisms and analyze the time-independent differences between 300 K and 600 K for all simulated compositions and normal pressures. Raising the Ni content or reducing the temperature increases the energy barrier to activate dislocation activity or promote plasticity overall, thus increasing the threshold stress required for the transition to the next deformation regime. Repeated distillation of our quantitative analysis and successive elimination of spatial and time dimensions from the data allows us to produce a 3D map of the dominating deformation mechanism regimes for CuNi alloys as a function of composition, normal pressure, and homologous temperature.

show abstract

“…The contact force is calculated as the average force acting between the (rigid) lowest three monolayers of Fe and all remaining atoms, equivalent to the sliding friction simulations in ref . The indentation depth is monitored by tracking the center‐of‐mass movement of the indenter after having carefully established, in a simulation at low impact velocity, the z ‐position where indentation begins.…”

Section: Methodsmentioning

confidence: 99%

Influence of Momentum and Energy on Materials: An Experimental and Molecular Dynamics Approach for Impact Phenomena

Winkelmann

Rojacz

Eder

et al. 2017

steel research int.

View full text Add to dashboard Cite

Single-impact tests and molecular dynamics (MD) simulations are performed to evaluate effects at energy-and momentum-variable impact phenomena at two distinct scales and velocity ranges. Therefore, a carbon steel in various heat treatment conditions is examined using the single impact test to evaluate the influence of varying energies and momenta on the deformation behavior. Experimentally found material parameters "momentumsensitivity"p s ðEÞ and "minimum deformation momentum"p 0 ðEÞare introduced for a better mathematical description of impact phenomena or deformation processes using energy and momentum. Empirical laws are found, where the minimum deformation momentum is a linear function of the impact energy (E) and the deformation at low momenta is an inverse function of E, which has significant influence on the deformation. The proposed empirical law are recalculated via down-scaled molecular dynamics simulation (rigid indenter impacting on an iron block) and is found applicable for macro and nano scale impact phenomena.

show abstract

Methods for atomistic abrasion simulations of laterally periodic polycrystalline substrates with fractal surfaces

Cited by 20 publications

References 57 publications

Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations

Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations

Effect of Temperature on the Deformation Behavior of Copper Nickel Alloys under Sliding

Influence of Momentum and Energy on Materials: An Experimental and Molecular Dynamics Approach for Impact Phenomena

Contact Info

Product

Resources

About