A concentration dependent embedded atom method potential for the Mg–Li system

Karewar, Shivraj; Gupta, Niraj; Caro, A.; Srinivasan, S.

doi:10.1016/j.commatsci.2013.12.037

Cited by 11 publications

(22 citation statements)

References 35 publications

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“…For elements deposited on the support surface, the definition of an appropriate chemical potential can be non-trivial. It can be noted that this point introduces the use of reservoir techniques [74] which are not discussed here although they can be very effective.…”

Section: Structure Prediction Methodsmentioning

confidence: 96%

“…This kind of restricted moves is usually expedient for small systems (less than-say-100 atoms). For large systems (more than 100 atoms), a random move which has a collective but not fully disruptive character is a short run of unstable Molecular Dynamics [74,108], and its use has enabled GO searches on systems with thousands of atoms using analytic potential [46]. So far little explored but in our opinion very promising is an approach based on rough eigenvector-following of vibrational eigenvalues {ω i } of an approximate Hessian, as first proposed in [96].…”

Section: Structure Prediction Methodsmentioning

confidence: 98%

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Atomistic and Electronic Structure Methods for Nanostructured Oxide Interfaces

Barcaro

Sementa

Negreiros

et al. 2016

Oxide Materials at the Two-Dimensional Limit

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An overview is given of methods for the computational prediction of the atomistic and electronic structures of nanoscale oxide interfaces. Global optimization approaches for structure prediction, together with total energy and electronic structure methods are reviewed and discussed. Our aim is to furnish conceptual instruments to select the optimal (i.e., the most accurate and least costly) method for treating a given system, and to understand the potentialities and limi-

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Section: Structure Prediction Methodsmentioning

confidence: 96%

Section: Structure Prediction Methodsmentioning

confidence: 98%

Atomistic and Electronic Structure Methods for Nanostructured Oxide Interfaces

Barcaro

Sementa

Negreiros

et al. 2016

Oxide Materials at the Two-Dimensional Limit

View full text Add to dashboard Cite

show abstract

“…Therefore, we only discuss results of compression along Z direction for a representative Mg-10 at.% Li system. Mg-10 at.%Li system, predicted by our CD-EAM potential [17] as a hcp solid solution at 300K in agreement with experiments, was chosen as a reference system to study the effect of Li. We also quantify the yield strength variation as a function of Li composition and identify the underlying mechanism.…”

Section: Simulation Methodologymentioning

confidence: 98%

“…A recently developed Mg-Li interatomic potential [17], based on the concentration dependent embedded atom method (CD-EAM) formalism [18], was used in this study. This potential was created from pure elemental interatomic potentials for Li and Mg [19,20], respectively.…”

Section: Simulation Methodologymentioning

confidence: 99%

“…We will summarize the signatures of individual deformation modes before discussing the complex deformation mechanisms observed in our simulations. Prismatic and pyramidal type II deformation modes are absent because they do not form a stable stacking fault for the pure Mg EAM potential and Mg-Li CD-EAM potential [17,23], and are therefore not discussed here.…”

Section: Slip Systems and Signatures Of Deformation Modes In Nc Mg Anmentioning

confidence: 99%

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Effect of Li on the deformation mechanisms of nanocrystalline hexagonal close packed magnesium

Karewar

Gupta

Groh

et al. 2017

Computational Materials Science

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Addition of solutes such as lithium enhances ductility of hexagonal-close-packed (hcp) Magnesium (Mg). However, the atomistic underpinning of Li addition on individual deformation mechanisms remain unclear and is the focus of the present work. We compared the deformation mechanisms in nanocrystalline (NC) and single crystal simulation systems of pure Mg and Mg-Li hcp alloys. Five deformation modes are observed in the pure NC Mg with randomly oriented grains-one basal {0001} 1120 , one pyramidal type-I {1011} 1123 , and three twinning slip systems {1012} 1011 , {1013} 3032 , and {1011} 1012. Distributing 10 at.% Li randomly to this NC Mg decreased its compressive yield strength by 14.5%. This also increases the ductility by activating non-basal deformation modes and by reducing the plastic anisotropy. We benchmarked these results by comparing the effect of Li addition on these deformation modes in Mg single crystals. Finally, we present a formability parameter (F p) model based on unstable stacking fault energy, twin fault energy, and nucleation stress for dislocations (τ N S). Quantifying the changes in F p values for the Mg-Li alloys with respect to pure Mg in single crystal simulations explain the decrease in compressive yield strength and change in deformation mechanisms with Li additions. A sensitivity analysis study, comparing our CD-EAM results with a MEAM potential, shows that the effects of Li on the single deformation mechanisms are potential independent. Lastly, while results for Mg-10 at.% Li random alloy are presented here, similar conclusions can be drawn for other compositions of this hcp Mg-Li alloy.

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Modeling Dislocation in Binary Magnesium-Based Alloys Using Atomistic Method

Groh

Nahhas

2018

Handbook of Mechanics of Materials

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A concentration dependent embedded atom method potential for the Mg–Li system

Cited by 11 publications

References 35 publications

Atomistic and Electronic Structure Methods for Nanostructured Oxide Interfaces

Atomistic and Electronic Structure Methods for Nanostructured Oxide Interfaces

Effect of Li on the deformation mechanisms of nanocrystalline hexagonal close packed magnesium

Modeling Dislocation in Binary Magnesium-Based Alloys Using Atomistic Method

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