Instability of hcp structures in modified embedded atom method

Mae, K.; Nobata, Tatsuhito; Ishida, Hiroaki; Motoyama, Satoshi; Hiwatari, Yasuaki

doi:10.1088/0965-0393/10/2/307

Cited by 10 publications

(5 citation statements)

References 14 publications

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“…Hence, this potential is unsuitable for our contact simulations. While modified embedded atom method (MEAM) potentials 23,24 have significantly more flexibility, the MEAM potentials fail to produce a stable hcp crystal, as noted previously by Mae et al 25 . We confirmed this via MD simulations, which showed that application of a small strain destabilized the hexagonal close packed lattice of MEAM Ru.…”

Section: Interatomic Potentialsmentioning

confidence: 75%

Asperity contacts at the nanoscale: Comparison of Ru and Au

Fortini

Mendelev

Buldyrev

et al. 2008

Journal of Applied Physics

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We develop and validate an interatomic potential for ruthenium based on the embedded atom method framework with the Finnis/Sinclair representation. We confirm that the new potential yields a stable hcp lattice with reasonable lattice and elastic constants and surface and stacking fault energies. We employ molecular dynamics simulations to bring two surfaces together; one flat and the other with a single asperity. We compare the process of asperity contact formation and breaking in Au and Ru, two materials currently in use in micro electro mechanical system switches. While Au is very ductile at 150 and 300 K, Ru shows considerably less plasticity at 300 and 600 K (approximately the same homologous temperature). In Au, the asperity necks down to a single atom thick bridge at separation. While similar necking occurs in Ru at 600 K, it is much more limited than in Au. On the other hand, at 300 K, Ru breaks by a much more brittle process of fracture/decohesion with limited plastic deformation.

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Section: Interatomic Potentialsmentioning

confidence: 75%

Asperity contacts at the nanoscale: Comparison of Ru and Au

Fortini

Mendelev

Buldyrev

et al. 2008

Journal of Applied Physics

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“…We believe that this is related to a small energy difference between hcp and fcc structures in our MEAM potential for Mg (see Fig. 2) and instability of hcp structures in MEAM 45 . Further detailed investigation of this subject is beyond the scope of the present work and will be reported in separate papers.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 86%

Modified embedded-atom method interatomic potentials for theMg−Alalloy system

et al. 2007

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We developed new modified embedded-atom method (MEAM) interatomic potentials for the MgAl alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy, equilibrium atomic volume, and bulk modulus, were used to determine the MEAM parameters. Face-centered cubic, hexagonal close packed, and cubic rock salt structures were used as the reference structures for Al, Mg, and MgAl, respectively. The applicability of the new MEAM potentials to atomistic simulations for investigating Mg-Al alloys was demonstrated by performing simulations on Mg and Al atoms in a variety of geometries. The new MEAM potentials were used to calculate the adsorption energies of Al and Mg atoms on Al (111) and Mg (0001) surfaces. The formation energies and geometries of various point defects, such as vacancies, interstitial defects and substitutional defects, were also calculated. We found that the new MEAM potentials give a better overall agreement with DFT calculations and experiments when compared against the previously published MEAM potentials.

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“…Interface Dataset (II) further includes the data points reflecting those of Ru and SiO 2 -slab models as surface structures which are non-interface structures. We also prepared interface test sets including the data points of the SiO 2 /Ru/SiO 2 stacking structures with Ru[0001]/SiO 2 and Ru [11][12][13][14][15][16][17][18][19][20]/SiO 2 interfaces. Each interface test set includes 33 data points.…”

Section: Training Datasetmentioning

confidence: 99%

“…14) The first step in performing MD simulations is to develop interatomic potential. Empirical interatomic potentials for interconnect metals have already been developed in terms of Finnis-Sinclair (FS) type potential for Ru, 15) embedded atom method (EAM) type potential for Ru, 16) modified EAM (MEAM) type potential for Ru, 17) analytical bond-order potential for several covalent materials with Ru, 18) and charge-optimized many-body potential for the Cu/a-SiO 2 interface. 19) However, these empirical interatomic potentials may not adequately represent Ru/ILD interfaces with interlayers, due to their poor adaptability caused by the significant costs of parametrizing potential parameters for multi-element mixed systems.…”

Section: Introductionmentioning

confidence: 99%

Training dependency of neural network interatomic potential for molecular dynamics simulation of Ru-Si-O mixed system

Hashimoto,

Watanabe

2024

Jpn. J. Appl. Phys.

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We investigated training dependency of neural network interatomic potentials for molecular dynamics simulation of Ru-Si-O mixed system. Our neural network interatomic potential was improved by data augmentation technique for training dataset, including data points of reference energies and forces related to reference structures. We demonstrated that data augmentation technique, focusing on lattice expansion coefficient of bulk structures in the training dataset, requires moderation to ensure optimal training of the neural network interatomic potential. We found that Ru/SiO2 interfaces were accurately represented using the neural network interatomic potential trained with Ru and SiO2 surfaces in addition to Ru/SiO2 interfaces. In case of modeling Ru/SiO2 interfaces include unbonded atoms, training the surfaces with unbonded atoms is effective to generalize the neural network interatomic potential. Our demonstration and finding shed light on a pivotal role of training dataset on development of the neural network interatomic potential for Ru-Si-O mixed system.

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Instability of hcp structures in modified embedded atom method

Cited by 10 publications

References 14 publications

Asperity contacts at the nanoscale: Comparison of Ru and Au

Asperity contacts at the nanoscale: Comparison of Ru and Au

Modified embedded-atom method interatomic potentials for theMg−Alalloy system

Training dependency of neural network interatomic potential for molecular dynamics simulation of Ru-Si-O mixed system

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