scholarly journals Xenon Diffusion Mechanism and Xenon Bubble Nucleation and Growth Behaviors in Molybdenum via Molecular Dynamics Simulations

Materials ◽  
2019 ◽  
Vol 12 (15) ◽  
pp. 2354 ◽  
Author(s):  
Zhang ◽  
Yun ◽  
Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Diffusion Mechanism ◽  
Nucleation And Growth ◽  
Bubble Nucleation ◽  
Migration Energy ◽  
Elastic Band ◽  
Molecular Statics ◽  
Band Method ◽  
Dynamics Simulations

The behaviors of xenon in molybdenum were studied using molecular statics andmolecular dynamics simulations. The diffusion mechanism of xenon atoms was studied combiningmolecular dynamics, nudged elastic band, and temperature-accelerated dynamics methods. Thevacancy-assisted diffusion mechanism was analyzed and the corresponding energy barriers werecalculated. The clustering process of scattered xenon atoms was studied at an elevated temperature.Xenon bubbles were observed to form when the concentration of xenon atoms exceeded a thresholdconcentration value. Meanwhile, the interaction of xenon bubble and vacancies was investigated viathe nudged elastic band method. The results showed that there exists a region around the xenonbubble where the migration energy of vacancy is significantly influenced. This work provides usefulinsights towards a better understanding of the behaviors of xenon in molybdenum.

Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations

2009 ◽  
Vol 311 (16) ◽  
pp. 4034-4043 ◽  
Author(s):  
Neyda Baguer ◽  
Violeta Georgieva ◽  
Lazaro Calderin ◽  
Ilian T. Todorov ◽  
Sake Van Gils ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nucleation And Growth ◽  
Zno Thin Films ◽  
Dynamics Simulations

scholarly journals Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations

Nanoscale ◽  
2019 ◽  
Vol 11 (12) ◽  
pp. 5607-5616 ◽  
Author(s):  
Song Liu ◽  
Jeffrey Comer ◽  
Adri C. T. van Duin ◽  
Diana M. van Duin ◽  
Bin Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Domain Structure ◽  
Hexagonal Boron Nitride ◽  
Nucleation And Growth ◽  
Functional Material ◽  
Nickel Substrates ◽  
Dynamics Simulations

An understanding of the nucleation and growth of hexagonal boron nitride (hBN) on nickel substrates is essential to its development as a functional material.

Hybrid Continuum Mechanics and Atomistic Methods for Simulating Materials Deformation and Failure

MRS Bulletin ◽  
2007 ◽  
Vol 32 (11) ◽  
pp. 920-926 ◽  
Author(s):  
Ronald E. Miller ◽  
Ellad B. Tadmor
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Computational Cost ◽  
Atomic Scale ◽  
Molecular Statics ◽  
Deformation And Failure ◽  
Multiple Length Scales ◽  
Adequate Representation ◽  
Dynamics Simulations ◽  
Critical Regions

AbstractMany aspects of materials deformation and failure are controlled by atomic-scale phenomena that can be explored using molecular statics and molecular dynamics simulations. However, many of these phenomena involve processes on multiple length scales with the result that full molecular statics/molecular dynamics simulations of the entire system are too large to be tractable. In this review, we discuss hybrid models that perform molecular statics/molecular dynamics simulations “without all the atoms,” aimed at retaining atomistic detail at a fraction of the computational cost. These methods couple a fully atomistic model in critical regions to regions described by less-expensive continuum methods where they can provide an adequate representation of the important physics. We give an overview of the challenges such models present, with a focus on recent work to address issues of dynamics and finite (non-zero) temperature.

scholarly journals Vapor bubble nucleation by rubbing surfaces: Molecular dynamics simulations

2014 ◽  
Vol 26 (3) ◽  
pp. 032003 ◽  
Author(s):  
Takahiro Ito ◽  
Henri Lhuissier ◽  
Sander Wildeman ◽  
Detlef Lohse
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Vapor Bubble ◽  
Bubble Nucleation ◽  
Dynamics Simulations

Following the Crystal Growth of Anthradithiophenes through Atomistic Molecular Dynamics Simulations and Graph Characterization

2022 ◽  
Author(s):  
Sean M. Ryno ◽  
Ramin Noruzi ◽  
Chamikara Karunasena ◽  
Balaji Sesha Sarath Pokuri ◽  
Shi Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Crystal Growth ◽  
Molecular Dynamics Simulations ◽  
Organic Semiconductors ◽  
Building Blocks ◽  
Nucleation And Growth ◽  
Distinctive Features ◽  
Molecular Building Blocks ◽  
Dynamics Simulations

While organic semiconductors (OSC) offer distinctive features for several electronic and optical technologies, questions remain as to how the chemistries of the molecular building blocks impact material nucleation and growth...

The Diffusion Isotope Effect and Diffusion Mechanism in Liquid Cu-Ag and Cu-Ni Alloys

2021 ◽  
Vol 413 ◽  
pp. 136-145
Author(s):  
Ujjal Sarder ◽  
Tumpa R. Paul ◽  
Irina V. Belova ◽  
Graeme E. Murch
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Isotope Effect ◽  
Composition Dependence ◽  
Diffusion Mechanism ◽  
Liquid Alloys ◽  
Ni Alloys ◽  
Effect Parameter ◽  
Dynamics Simulations ◽  
And Diffusion

In this paper, the diffusion isotope effect and diffusion mechanism are investigated by means of molecular dynamics simulations in two liquid alloys, Ni-Ag and Ni-Cu. The values for the diffusion isotope effect parameter allow for the estimate of the number of atoms which are moving cooperatively in a basic diffusion event as experienced by a given atomic species. It is shown that the composition dependence of ND is typically very small. However, the temperature dependence of this parameter is much more pronounced. In addition, it is shown that, on average, in these alloys and temperatures considered, ND is limited to the range: 5<ND<17. This is consistent with results of molecular dynamics simulations on the average coordination number calculations. This would suggest that, together with a given atom, depending on temperature, the neighbouring atoms are all involved in the basic diffusion event.

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