Atomic structure evolution during solidification of liquid niobium fromab initiomolecular dynamics simulations

2013 ◽  
Vol 26 (5) ◽  
pp. 055004 ◽  
Author(s):  
T T Debela ◽  
X D Wang ◽  
Q P Cao ◽  
D X Zhang ◽  
S Y Wang ◽  
...  
2016 ◽  
Vol 18 (25) ◽  
pp. 17010-17017 ◽  
Author(s):  
Rao Huang ◽  
Yu-Hua Wen ◽  
Gui-Fang Shao ◽  
Shi-Gang Sun

Molecular dynamics simulations are used to investigate structure evolution and thermal stability of Pt–Fe bimetallic nanoparticles with different architectures.


Author(s):  
Konstantinos Manikas ◽  
Markus Hütter ◽  
Patrick D. Anderson

AbstractThe effect of time-dependent external fields on the structures formed by particles with induced dipoles dispersed in a viscous fluid is investigated by means of Brownian Dynamics simulations. The physical effects accounted for are thermal fluctuations, dipole-dipole and excluded volume interactions. The emerging structures are characterised in terms of particle clusters (orientation, size, anisotropy and percolation) and network structure. The strength of the external field is increased in one direction and then kept constant for a certain amount of time, with the structure formation being influenced by the slope of the field-strength increase. This effect can be partially rationalized by inhomogeneous time re-scaling with respect to the field strength, however, the presence of thermal fluctuations makes the scaling at low field strength inappropriate. After the re-scaling, one can observe that the lower the slope of the field increase, the more network-like and the thicker the structure is. In the second part of the study the field is also rotated instantaneously by a certain angle, and the effect of this transition on the structure is studied. For small rotation angles ($$\theta \le 20^{{\circ }}$$ θ ≤ 20 ∘ ) the clusters rotate but stay largely intact, while for large rotation angles ($$\theta \ge 80^{{\circ }}$$ θ ≥ 80 ∘ ) the structure disintegrates and then reforms, due to the nature of the interactions (parallel dipoles with perpendicular inter-particle vector repel each other). For intermediate angles ($$20<\theta <80^{{\circ }}$$ 20 < θ < 80 ∘ ), it seems that, during rotation, the structure is altered towards a more network-like state, as a result of cluster fusion (larger clusters). The details provided in this paper concern an electric field, however, all results can be projected into the case of a magnetic field and paramagnetic particles.


2019 ◽  
Vol 50 (10) ◽  
pp. 4743-4749 ◽  
Author(s):  
Majid Samavatian ◽  
Reza Gholamipour ◽  
Ahmad Ali Amadeh ◽  
Shamsoddin Mirdamadi

2021 ◽  
pp. 2106371
Author(s):  
Xing Li ◽  
Yanghua He ◽  
Shaobo Cheng ◽  
Boyang Li ◽  
Yachao Zeng ◽  
...  

2019 ◽  
Vol 91 ◽  
pp. 1-14 ◽  
Author(s):  
Kazimierz Skrobas ◽  
Svitlana Stelmakh ◽  
Stanislaw Gierlotka ◽  
Bogdan Palosz

MRS Advances ◽  
2016 ◽  
Vol 1 (24) ◽  
pp. 1791-1796 ◽  
Author(s):  
Alireza Ebrahimi ◽  
Thomas Hochrainer

ABSTRACTA persistent challenge in multi-scale modeling of materials is the prediction of plastic materials behavior based on the evolution of the dislocation state. An important step towards a dislocation based continuum description was recently achieved with the so called continuum dislocation dynamics (CDD). CDD captures the kinematics of moving curved dislocations in flux-type evolution equations for dislocation density variables, coupled to the stress field via average dislocation velocity-laws based on the Peach-Koehler force. The lowest order closure of CDD employs three internal variables per slip system, namely the total dislocation density, the classical dislocation density tensor and a so called curvature density.In the current work we present a three-dimensional implementation of the lowest order CDD theory as a materials sub-routine for Abaqus®in conjunction with the crystal plasticity framework DAMASK. We simulate bending of a micro-beam and qualitatively compare the plastic shear and the dislocation distribution on a given slip system to results from the literature. The CDD simulations reproduce a zone of reduced plastic shear close to the surfaces and dislocation pile-ups towards the center of the beam, which have been similarly observed in discrete dislocation simulations.


2007 ◽  
Vol 111 (12) ◽  
pp. 2299-2306 ◽  
Author(s):  
Pavel Avramov ◽  
Hiroshi Naramoto ◽  
Seiji Sakai ◽  
Kazumasa Narumi ◽  
Vasily Lavrentiev ◽  
...  

2014 ◽  
Vol 4 (1) ◽  
Author(s):  
J. Tan ◽  
G. Wang ◽  
Z. Y. Liu ◽  
J. Bednarčík ◽  
Y. L. Gao ◽  
...  

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