Atomistic Simulations on Scalar and Vector Computers

Gähler, Franz; Benkert, Katharina

doi:10.1007/3-540-35074-8_12

Cited by 3 publications

(2 citation statements)

References 8 publications

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“…IMD is efficiently parallelized and shows excellent performance and scaling on a large variety of hardware, from simple Linux PCs to massively parallel supercomputers. 5 1.3. Model potentials…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Simulating Structure and Physical Properties of Complex Metallic Alloys

Trebin¹,

Brommer²,

Engel³

et al. 2009

Properties and Applications of Complex Intermetallics

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An introduction is presented to numerical methods, by which the behavior of complex metallic alloys can be simulated. We primarily consider the molecular dynamics (MD) technique as implemented in our software package IMD, where Newton's equations of motion are solved for all atoms in a solid. After a short discourse on integration algorithms, some possible types of interactions are addressed. Already simple model potentials, as for example the Lennard-Jones-Gauss potential, can give rise to complex structures, where the characteristic length scales of the order by far exceed the range of the pair interaction. Realistic interactions are modelled by highly parametrized effective potentials, like the EAM (Embedded Atom Method) potential. Our program potfit allows to fit the parameters such that data from experiment or from ab-initio calculations are well reproduced. Several applications of the methods are outlined, notably the simulation of aluminium diffusion in quasicrystalline d-Al-Ni-Co, the computation of the phonon dispersion via the dynamical structure factor of MgZn2, the propagation of cracks in NbCr2, and an order-disorder phase transition in CaCd6.

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Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Simulating Structure and Physical Properties of Complex Metallic Alloys

Trebin¹,

Brommer²,

Engel³

et al. 2009

Properties and Applications of Complex Intermetallics

Self Cite

View full text Add to dashboard Cite

show abstract

“…One of the most common computational quantum methods employed for investigating nucleation is the density functional theory (DFT) which has been employed by researchers to investigate nucleation [10]. However, DFT calculations are mostly focused on electronic structure calculations and are limited to some hundreds of atoms [11]. Mesoscale methods such as the cellular automata [12], Monte Carlo [13] and phase-field models [14] have also been employed for the investigation of crystal growth.…”

Section: Introductionmentioning

confidence: 99%

Large-Scale Molecular Dynamics Simulations of Homogeneous Nucleation of Pure Aluminium

Papanikolaou

Salonitis

Jolly

et al. 2019

Metals

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Despite the continuous and remarkable development of experimental techniques for the investigation of microstructures and the growth of nuclei during the solidification of metals, there are still unknown territories around this topic. The solidification in nanoscale can be effectively investigated by means of molecular dynamics (MD) simulations which can provide a deep insight into the mechanisms of the formation of nuclei and the induced crystal structures. In this study, MD simulations were performed to investigate the solidification of pure Aluminium and the effects of the cooling rate on the final properties of the solidified material. A large number of Aluminium atoms were used in order to investigate the grain growth over time and the formation of stacking faults during solidification. The number of face-centred cubic (FCC), hexagonal close-packed (HCP) and body-centred cubic (BCC) was recorded during the evolution of the process to illustrate the nanoscale mechanisms initiating solidification. The current investigation also focuses on the exothermic nature of the solidification process which has been effectively captured by means of MD simulations using 3 dimensional representations of the kinetic energy across the simulation domain.

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Development and test of interaction potentials for complex metallic alloys

Brommer¹

2008

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Atomistic Simulations on Scalar and Vector Computers

Cited by 3 publications

References 8 publications

Simulating Structure and Physical Properties of Complex Metallic Alloys

Simulating Structure and Physical Properties of Complex Metallic Alloys

Large-Scale Molecular Dynamics Simulations of Homogeneous Nucleation of Pure Aluminium

Development and test of interaction potentials for complex metallic alloys

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