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1
Content available remote

The Pressure Effect on Glass Formation and Cluster Structure Evolution during Cooling Process of PdNi Alloy: A Molecular Dynamics Study

100%
Kazanc S., Celik F.
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vol. 125
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issue 1
49-53
EN
Based on the embedded atom method a molecular dynamics simulation technique has been used to study the glass formation and atomic short range order in Pd-Ni binary alloy. By using radial distribution functions and Honeycutt-Andersen pair analysis methods, the structural development of this alloy is studied by quenching from the liquid at two different cooling rates and under 0 and 5 GPa pressures. The results show that the variation of local atomic bonded pairs is of great importance to understand the glass formation process and increase of the number of the ideal icosahedra under high pressure contributes to more ideal glass formation of model alloy.
2
Content available remote

Molecular Dynamics Simulations of Energetic Ar Cluster Bombardment of Ag(111)

100%
Palka G., Rzeznik L., Paruch R., Postawa Z.
Acta Physica Polonica A
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2013
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vol. 123
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issue 5
831-833
EN
Large-scale molecular dynamics computer simulations are used to investigate the dynamics of material ejection during high-energy Ar_n cluster bombardment of Ag(111) at normal incidence. The silver sample containing 7 million atoms is bombarded with Ar_n projectiles (n=45-30000) with kinetic energy spanning from a few keV up to 1 MeV. Such a wide range of projectile parameters allows probing processes taking place during low-density collision cascade as well as during high-density events characteristic of micrometeorite bombardment in space. The material modifications and total sputtering yield of ejected particles are investigated. While at low-energy impacts, ejection of individual silver atoms is the main emission channel, the ejection of large clusters from the corona of the created crater dominates for the high-energy impacts.
3
Content available remote

Sputtering of Benzene Sample by Large Ne, Ar and Kr Clusters - Molecular Dynamics Computer Simulations

88%
Rzeznik L., Paruch R., Garrison B., Postawa Z.
Acta Physica Polonica A
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2013
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vol. 123
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issue 5
825-827
EN
Molecular dynamics simulations are employed to probe the role of an impact angle on emission efficiency of organic molecules sputtered from benzene crystal bombarded by 15 keV Ne_{2953}, Ar_{2953}, and Kr_{2953} clusters. It is found that both the cluster type and the angle of incidence have significant effect on the emission efficiency. The shape of the impact angle dependence does not resemble the dependence characteristic for medium size clusters (C_{60}, Ar_{366}), where sputtering yield only moderately increases with the impact angle, has a shallow maximum around 40° and then decreases. On the contrary, for the large projectiles (Ne_{2953}, Ar_{2953}, and Kr_{2953}) the emission efficiency steeply increases with the impact angle, has a pronounced maximum around 55° followed by rapid signal decay. It has been found that the sputtering yield is the most sensitive to the impact angle change for Kr cluster projectiles, while change of the impact angle of Ne projectile has the smallest effect on the efficiency of material ejection.
4
Content available remote

Studying Static, Dynamic and Transport Properties of Mg₃Bi₂

75%
Kayadibi F., Günay S., Taşseven Ç.
Acta Physica Polonica A
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2015
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vol. 128
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issue 3
440-446
EN
In this study, new potential parameters for Mg₃Bi₂ are proposed which is the Born-Mayer-Huggins type potential. Static, dynamic and transport properties are studied for this material from 300 K up to 1600 K with classical molecular dynamics simulation. Mechanical properties; like elastic constants (C_{11}, C_{12}, C_{13}, C_{33}, C_{44}), bulk modulus and shear modulus are found. All these data are compared with the limited number of experimental and first-principle studies. Our results give a good description of the Mg₃Bi₂ system: lattice constants, α → β transition temperature, melting temperature, diffusion coefficient, density and mechanical properties are promising.
5
Content available remote

The dynamics of multiparticle collisions in motion of a granular material

63%
Leszczyński J.
Open Physics
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2003
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vol. 1
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issue 4
596-605
EN
We consider the complex problem of how to calculate particle motions taking into account multiparticle collisions. Multiparticle contacts occur when a particle collides with neighbouring particles, so that those contacts have a direct influence on each other. We will focus on the molecular dynamics method. Particularly, we will analyse what happens in cohesive materials during multiparticle contacts. We investigated the expression of repulsive force formulated under fractional calculus which is able to control dynamically the transfer and dissipation of energy in granular media. Such approach allows to perform simulations of arbitrary multiparticle collisions and also granular cohesion dynamics.
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