Interfacial studies using the EAM and MEAM

Angelo, J. E.; Baskes, M. I.

doi:10.1007/bf00200838

Cited by 16 publications

(14 citation statements)

References 45 publications

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“…conjugate gradient methods), aided by rigid body displacements of the grains against one another. Rigid body displacement of one half-grain by b A ¼ a 4 ½ 1 1 0 þ a 6 ½1 1 1 will result in placing the boundary in a the lowest energy configuration [33,14,34]. However, this shear displacement is a symmetry breaking operation, and can result from the nucleation of a Type-A junction dislocation of b A , composed of a partial screw dislocation, and a partial Frank-type edge dislocation.…”

Section: Minimum Energy Twin Boundary Structuresmentioning

confidence: 99%

Structure and motion of junctions between coherent and incoherent twin boundaries in copper

Brown¹,

Ghoniem²

2009

Acta Materialia

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Section: Minimum Energy Twin Boundary Structuresmentioning

confidence: 99%

Structure and motion of junctions between coherent and incoherent twin boundaries in copper

Brown¹,

Ghoniem²

2009

Acta Materialia

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“…Some potentials, such as the MEAM [53,54], COMB [51,58] and ReaxFF [45,[68][69][70][71][72][73][74] families, are indeed intended to be of a generic nature, in the sense that they are in principle capable of modeling any material, and not be confined to a specific class of materials, provided at least a suitable parametrization is developed. While a large number of elemental atom types can nowadays indeed be modeled using these potentials, constructing parametrizations for combinations of elements turns out to be more complex.…”

Section: Development Of Reactive Potentials For Catalysts and Catalysmentioning

confidence: 99%

“…Examples include, among others, the EAM, Finnis-Sinclair and analytical tight-binding potentials for metals [30][31][32][33][34][35][36][37][38][39], MEAM for metals and covalent materials [53,54], Tersoff-type and Brenner-type potentials for covalent materials [40][41][42][43][44] or Coulomb/Buckingham potentials for ionic materials [13,14,46,47,52,60].…”

Section: Development Of Reactive Potentials For Catalysts and Catalysmentioning

confidence: 99%

“…The most often encountered catalyst supports and for which there are tested potentials available are carbons [40][41][42][43][44][45] and metal oxides (including a.o. TiO 2 [29,[46][47][48][49][50][51], Al 2 O 3 [52][53][54], SiO 2 [55][56][57][58][59] and MgO [13,14,60,61]), in the form of single or multiwall nanotubes, nano-or micropowders, thin films, or other forms.…”

Section: Molecular Dynamics Simulations For Magnetron Sputteringmentioning

confidence: 99%

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Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering

Brault

Neyts

2015

Catalysis Today

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a b s t r a c tMagnetron sputtering is a widely used physical vapor deposition technique for deposition and formation of nanocatalyst thin films and clusters. Nevertheless, so far only few studies investigated this formation process at the fundamental level. We here review atomic scale molecular dynamics simulations aimed at elucidating the nanocatalyst growth process through magnetron sputtering. We first introduce the basic magnetron sputtering background and machinery of molecular dynamics simulations, and then describe the studies conducted in this field so far. We also present a perspective view on how the field may be developed further.

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“…Srinivasan and Dr. S.P. Rudin are thanked for modeling at the author's request the energy of the aforementioned ZrN:␣ Zr-N boundaries via the modified embedded atom method, [158] thereby expediting a new approach to understanding interphase boundary structure. Professors John P. Hirth (114 E. Ramsey Canyon Rd., Hereford, AZ 85615) and Gregory R. Rohrer (Carnegie Mellon University) are thanked for careful reviews of an earlier version of this paper.…”

Section: Acknowledgmentsmentioning

confidence: 99%

Influence of crystallography and bonding on the structure and migration of irrational interphase boundaries

Aaronson

2006

Metall Mater Trans A

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Interphase boundary structure developed during precipitation from solid solution and during massive transformations is considered in diverse alloy systems in the presence of differences in stacking sequence across interphase boundaries. Linear misfit compensating defects, including misfit dislocations, structural disconnections, and misfit disconnections, are present over a wide range of crystallographies when both phases have metallic bonding. Misfit dislocations have also been observed when both phases have covalent bonding (e.g., US:␤ US 2 by Sole and van der Walt). These defects are also found when one phase is ionic and the other is metallic (Nb:Al 2 O 3 by Rühle et al.), albeit when the latter is formed by vapor deposition. However, when bonding is metallic in one phase but significantly covalent in the other, the structure of the interphase boundary appears to depend upon the strength of the covalent bonding relative to that in the metallically bonded phase. When this difference is large, growth can take place as if it were occurring at a free surface, resulting in orientation relationships that are irrational and conjugate habit planes that are ill matched (e.g., ZrN:␣ Zr-N by Li et al. and Xe(solid):Al-Xe by Kishida and Yamaguchi). At lower levels of bonding directionality and strength, crystallography is again irrational, but now edge-to-edge-based low-energy structures can replace linear misfit compensating defects (␥ m :TiAl:␣ Ti-Al by Reynolds et al.). In the perhaps still smaller difference case of Widmanstätten cementite precipitated from austenite, one orientation relationship yields plates with linear misfit compensating defects at their broad faces whereas another (presumably nucleated at different types of site) produces laths with poorly defined shapes and interfacial structures. Hence, Hume-Rothery-type bonding considerations can markedly affect interphase boundary structure and thus the mechanisms, kinetics, and morphology of growth.

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Interfacial studies using the EAM and MEAM

Cited by 16 publications

References 45 publications

Structure and motion of junctions between coherent and incoherent twin boundaries in copper

Structure and motion of junctions between coherent and incoherent twin boundaries in copper

Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering

Influence of crystallography and bonding on the structure and migration of irrational interphase boundaries

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