Tight-binding potentials for sputtering simulations with fcc and bcc metals

Karolewski, M.A.

doi:10.1080/10420150108211842

Cited by 88 publications

(36 citation statements)

References 41 publications

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“…where r ij is the distance between atoms i and j; r 0 is the firstneighbors distance in the lattice and p, q, j and A are constants which they are listed in Table 1 [17,18].…”

Section: Methodsmentioning

confidence: 99%

Effect of thermal annealing on nanoimprinted Cu–Ni alloys using molecular dynamics simulation

Fang

Chang

et al. 2009

Applied Surface Science

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“…where r ij is the distance between atoms i and j; r 0 is the firstneighbors distance in the lattice and p, q, j and A are constants which they are listed in Table 1 [17,18].…”

Section: Methodsmentioning

confidence: 99%

Effect of thermal annealing on nanoimprinted Cu–Ni alloys using molecular dynamics simulation

Fang

Chang

et al. 2009

Applied Surface Science

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“…Previously, simulations about the irradiation damage in Cu-related materials have been predominantly performed at the level of empirical potentials [4][5][6][7][8][9][10][11], such as the embedded atom model (EAM) and the tight-binding potential based on the second-moment approximation (TB-SMA). For example, Rubia et al [4,5] studied the defect production in high-energy displacement cascades for Cu.…”

Section: Introductionmentioning

confidence: 99%

Development of a tight-binding model for Cu and its application to a Cu-heat-sink under irradiation

Ding

Pan

2015

J Mater Sci

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An environment-dependent tight-binding potential model for copper within the framework of quantum theory is developed. Our benchmark calculations indicate that this model has good performance in describing the elastic property, the stability and the vibrational property of bulk copper, as well as in handling the clusters, the surfaces and the defective Cu systems. By combining this model with molecular dynamics, we study how the evolution of structural defects arising from the irradiation of the energetic particles influences the mechanical and the thermal properties of the copper-heat-sinks in fusion reactors. Based on our simulations, the heat blockade in the irradiated Cuheat-sinks is predicted. This finding is valuable for the development of wall materials in fusion reactors.

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“…The calculations included interaction of atoms located within three coordination spheres; hence, the cut-off radius was r c = 4.82Å. Expanding the function F (ρ a ) into a series in the neighborhood of the equilibrium state as where the function V (r ab ) has the meaning of an effective pair potential and ρ 0 a is the electron density in the equilibrium state [10,11]. In the present work, we used the constants A, p, q, ξ, and r 0 for Cu and Mo atoms [10], which allowed us to calculate the effective pair potentials (Fig.…”

mentioning

confidence: 99%

“…Interaction of Cu and Mo atoms was also calculated by Eqs. (2) with the following approximation for the potentials [10,11]:…”

mentioning

confidence: 99%

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Compaction of a mixture of copper and molybdenum nanopowders modeled by the molecular dynamics method

Киселев

2008

J Appl Mech Tech Phy

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A problem of compacting a mixture of copper and molybdenum nanopowders under the action of external loading generated by a spherical piston is solved by the molecular dynamics method. Interatomic interaction is calculated with the use of a multiparticle potential obtained by the embedded atom method. It is shown that compaction leads to significant deformations in copper, resulting in the loss of the crystalline structure; copper nanoparticles melt and fill the entire porous space. Molybdenum particles are deformed to a much smaller extent; they are not destroyed and preserve their crystalline structure. Under high loading, there appear voids in copper at the stage of compact extension; these voids rapidly grow in size and coagulate into one large void located in the nanocell center.Introduction. One promising method of obtaining new materials is compaction of micro-and nanopowders in shock waves [1-3]. The energy applied to a system at the macroscopic level is transferred to the nanoscopic level, where it is transformed to the energy of bonding of atoms forming the compact. The difficulties arising in mathematical modeling of nanopowder compaction are caused by the wide range of scales of the processes playing a significant role in compaction. An approximate technique, which allows these difficulties to be overcome, was proposed in [4,5] by an example of copper nanopowder compaction. First, the problem of compacting a nanocell under pulsed loading is solved by the molecular dynamics method. The solution obtained is averaged and yields the mean parameters, which allow the structure of the compact being formed to be determined. In the present work, this approach is extended to a mixture of copper (Cu) and molybdenum (Mo) powders. These materials were chosen because composites obtained by the method of explosive compaction from a mixture of Cu and Mo powders display high erosion resistance and are used for production of electrodes [6,7]. In addition, a detailed metallographic research of the Cu-Mo composite structure is reported in [7], and the calculated results can be compared with the experimental data [7].Formulation of the Problem. Let us consider a problem of compacting a spherical nanocell under pulsed loading applied to the outer surface of the piston (Fig. 1). Pulsed loading is transferred to the nanocell owing to interaction of the inner surface of the piston with atoms in the nanocell. The nanocell consists of four spherical Cu nanoparticles and four Mo nanoparticles of radius R p with dense cubic packing. The centers of the Cu and Mo particles are located in the vertices of a cube with a rib length l. There are voids in the nanocell center and on the side faces of the cube. The volume of the void located on the side face of the cube is half the volume of the void in the cube center.

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Tight-binding potentials for sputtering simulations with fcc and bcc metals

Cited by 88 publications

References 41 publications

Effect of thermal annealing on nanoimprinted Cu–Ni alloys using molecular dynamics simulation

Effect of thermal annealing on nanoimprinted Cu–Ni alloys using molecular dynamics simulation

Development of a tight-binding model for Cu and its application to a Cu-heat-sink under irradiation

Compaction of a mixture of copper and molybdenum nanopowders modeled by the molecular dynamics method

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