Cell Molecular Dynamics for Cascade (CMDC): Molecular dynamics simulation of cascades for realistic ion energies

Crocombette, Jean-Paul

doi:10.1016/j.commatsci.2018.02.008

Cited by 7 publications

(4 citation statements)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The first technique discussed is the cell molecular dynamics for cascade (CMDC) developed by Crocombette [79]. Less so a modification on the process of modeling displacement cascades, this technique, illustrated in figure 3, aims to reduce the computational cost by isolating and then only modeling active regions in the cascade.…”

Section: Modeling Fragmentation Of Large Single Cascadementioning

confidence: 99%

“…Unlike standard MD models where motion integration for all atoms is conducted simultaneously, CMDC only performs motion integration within regions containing active cascade activities. On-the-fly classification of regions, or cells, are performed at each step, and are classified active or inactive to describe cascaded activity based on local energetic criteria [79]. The size of the basic CMDC cell is related to the interaction cutoff distances of the empirical interatomic potential.…”

Section: Modeling Fragmentation Of Large Single Cascadementioning

confidence: 99%

“…Time-dependent ab initio 1 ns-1 ps 0.1-Solves time-dependent Schrodinger's models [64,69] 1 nm equation with ab initio MD or TDDFT techniques Cell MD [79] 100 ps-10 ns 10 nm-MD technique with an evolving 200 nm active region Two-temperature models [89] 100 ps-10 ns 10 nm-MD technique that adds considerations 200 nm of electronic stopping Consecutive cascade [78], 100 ps-100 ns 10 nm-MD-based techniques to simulate FPA [80], and ROAC [83] 200 nm successive displacement cascades On-the-fly kMC-MD 100 ps-1 s 10 nm-Couple kMC and MD simulations [94,99,102] 200 nm for longer time scales…”

Section: New Developmentsmentioning

confidence: 99%

See 2 more Smart Citations

Atomistic modeling of radiation damage in crystalline materials

Deo¹,

Chen²,

Dingreville³

2021

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

This review discusses atomistic modeling techniques used to simulate radiation damage in crystalline materials. Radiation damage due to energetic particles results in the formation of defects. The subsequent evolution of these defects over multiple length and time scales requiring numerous simulations techniques to model the gamut of behaviors. This work focuses attention on current and new methodologies at the atomistic scale regarding the mechanisms of defect formation at the primary damage state.

show abstract

Section: Modeling Fragmentation Of Large Single Cascadementioning

confidence: 99%

Section: Modeling Fragmentation Of Large Single Cascadementioning

confidence: 99%

Section: New Developmentsmentioning

confidence: 99%

See 1 more Smart Citation

Atomistic modeling of radiation damage in crystalline materials

Deo¹,

Chen²,

Dingreville³

2021

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

show abstract

“…The multiplicative combination of the large simulation domain and small ∆t is extremely computational expensive until the initial PKA energy is dispersed and distributed by secondary collisions. As such, algorithms, such as the cell molecular dynamics for cascade (CMDC) [12] for example, have been recently pursued in order to reduce the computational cost through the isolation of regions with active motions.…”

Section: Introductionmentioning

confidence: 99%

Reduced-order atomistic cascade method for simulating radiation damage in metals

Chen

Deo

Dingreville

2019

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

Atomistic modeling of radiation damage through displacement cascades is deceptively non-trivial. Due to the high energy and stochastic nature of atomic collisions, individual primary knock-on atom (PKA) cascade simulations are computationally expensive and ill-suited for length and dose upscaling. Here, we propose a reduced-order atomistic cascade model capable of predicting and replicating radiation events in metals across a wide range of recoil energies. Our methodology approximates cascade and displacement damage production by modeling the cascade as a core-shell atomic structure composed of two damage production estimators, namely an athermal recombination corrected displacements per atom (arc-dpa) in the shell and a replacements per atom (rpa) representing atomic mixing in the core. These estimators are calibrated from explicit PKA simulations and a standard displacement damage model that incorporates cascade defect production efficiency and mixing effects. We illustrate the predictability and accuracy of our reduced-order atomistic cascade method for the cases of copper and niobium by comparing its results with those from full PKA simulations in terms of defect production as well as the resulting cascade evolution and structure. We provide examples for simulating high energy cascade fragmentation and large dose ion-bombardment to demonstrate its possible applicability. Finally, we discuss the various practical considerations and challenges associated with this methodology especially when simulating subcascade formation and dose effects.

show abstract