1,507 research outputs found
Effects of solute content on grain refinement in an isothermal melt
This is the port-print version of the article. The official published version can be obtained from the link below - Copyright @ 2011 Acta Materialia Inc. Published by Elsevier LtdIt is well accepted in the literature that for effective grain refinement some solute is required in the melt to restrict the growth of the solid even if potent nucleating particles with a favourable physical nature are present. In this paper we investigate the effect of the solute on grain initiation in an isothermal melt, and an analytical model is developed to account for the effect of solute elements on grain size. This study revealed that the solute elements in the liquid ahead of the growing crystals reduce the growth velocity of the nucleated crystals and increase the maximum undercooling achievable before recalescence. This allows more particles to be active in nucleation and, consequently, increases the number density of active particles, giving rise to a finer grain size. The analytical model shows that the final grain size can be related to the maximum undercooling, average growth velocity and solid fraction at the moment of recalescence. Further analysis using the free growth model and experimental data in the literature revealed that for a given alloy system solidified under similar conditions the grain size can be empirically related to 1/Q (Q is the growth restriction factor) to a power of 1/3, which is considerably different from the empirical linear relationship in the literature. It is demonstrated that the 1/3 power law can describe the experimental data more accurately than a linear relationship.The EPSRC is gratefully acknowledged for providing financial support under Grant EP/H026177/1
Effects of lattice mismatch on interfacial structures of liquid and solidified Al in contact with hetero-phase substrates: MD simulations
Published under licence in IOP Conference Series: Material Science and Engineering by IOP Publishing Ltd. Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.In this study, the effects of the misfit on in-plane structures of liquid Al and interfacial structure of solidified Al in contact with the heterophase substrates have been investigated, using molecular dynamics (MD) simulations. The MD simulations were conducted for Al/fcc (111) substrates with varied misfits. The order parameter and atomic arrangement indicated that the in-plane ordering of the liquid at the interface decreases significantly with an increase of the misfit, i.e., solid-like for small misfit and liquid-like for large misfit. Further, our MD simulation results revealed that a perfect orientation relationship forms at the interface between the substrate and the solidified Al for a misfit of less than -3% and the boundary is coherent. With an increase in the misfit, Shockley partial and extended dislocations form at the interface, and the boundary becomes a semi-coherent or low-angle twist boundary.EPSR
Transition of amorphous to crystalline oxide film in initial oxide overgrowth on liquid metals
It is important to understand the mechanism of oxidation in the initial stage on the free surface of liquid metals. Mittemeijer and co-workers recently developed a thermodynamic model to study the oxide overgrowth on a solid metal surface. Based on this model, we have developed a thermodynamic model to analyse the thermodynamic stability of oxide overgrowth on liquid metals. The thermodynamic model calculation revealed that the amorphous oxide phase is thermodynamically preferred up to 1.3 and 0.35 nm respectively, in the initial oxide overgrowth on liquid Al and Ga at the corresponding melting point. However, the amorphous phase is thermodynamically unstable in the initial oxide overgrowth on liquid Mg. The thermodynamic stability of amorphous phase in the Al and Ga oxide systems is attributed to lower sums of surface and interfacial energies for amorphous phases, compared to that of the corresponding crystalline phases.Financial support under grant EP/H026177/1 from the EPSRC was used
Accounting for the tongue-and-groove effect using a robust direct aperture optimization approach
Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/98733/1/MPH001266.pd
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A joint diffusion/collision model for crystal growth in pure liquid metals
Data availability:
The datasets generated in this study have been deposited in the Brunel University London database, Figshare [https://doi.org/10.17633/rd.brunel.26029045.v1]71. Additional raw data can be found in Source Data file. Source data are provided with this paper.Code availability:
The code used in the current study has been deposited in Code Ocean [https://doi.org/10.24433/CO.8127284.v1]72.Supplementary information is available online at: https://www.nature.com/articles/s41467-024-50182-7#Sec14 .Source data are available online at: https://www.nature.com/articles/s41467-024-50182-7#Sec15 .The kinetics of atomic attachments at the liquid/solid interface is one of the foundations of solidification theory, and to date one of the long-standing questions remains: whether or not the growth is thermal activated in pure liquid metals. Using molecular dynamics simulations and machine learning, I have demonstrated that a considerable fraction of liquid atoms at the interfaces of Al(111), (110) and (100) needs thermal activation for growth to take place while the others attach to the crystal without an energy barrier. My joint diffusion/collision model is proved to be robust in predicting the general growth behaviour of pure metals. Here, I show this model is able to quantitatively describe the temperature dependence of growth kinetics and to properly interpret some important experimental observations, and it significantly advances our understanding of solidification theory and also is useful for modelling solidification, phase change materials and lithium dendrite growth in lithium-ion battery.The EPSRC was gratefully acknowledged for providing financial support under Grant No. EP/N007638/1 and EP/S036296/1. We also were grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (Grant Nos. EP/P020194/1 and EP/T022213/1), and maintained with support from Brunel University London
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A molecular dynamics study on the boundary between homogeneous and heterogeneous nucleation
Data Availability: The data that support the findings of this study are available within the article.Supplementary material: The supplementary material is available online at:
https://pubs.aip.org/jcp/article-supplement/3267965/zip/094702_1_5.0192069.suppl_material .The large discrepancy among the nucleation kinetics extracted from experimental measurements and computer simulations and the prediction of the classical nucleation theory (CNT) has stimulated intense arguments about its origin in the past decades, which is crucially relevant to the validity of the CNT. In this paper, we investigate the atomistic mechanism of the nucleation in liquid Al in contact with amorphous substrates with atomic-level smooth/rough surfaces, using molecular dynamics (MD) simulations. This study reveals that the slightly distorted local fcc/hcp structures in amorphous substrates with smooth surfaces can promote heterogeneous nucleation through a structural templating mechanism, and on the other hand, homogeneous nucleation will occur at a larger undercooling through a fluctuation mechanism if the surface is rough. Thus, some impurities, previously thought to be impotent, could be activated in the homogeneous nucleation experiments. We further find that the initial growth of the nucleus on smooth surfaces of amorphous substrates is one order of magnitude faster than that in homogeneous nucleation. Both these factors could significantly contribute to the discrepancy in the nucleation kinetics. This study is also supported by a recent study of the synthesis of high-entropy alloy nanoparticles assisted with the liquid metal Ga [Cao et al., Nature 619, 73 (2023)]. In this study, we established that the boundary existed between homogeneous and heterogeneous nucleation, i.e., the structural templating is a general mechanism for heterogeneous nucleation, and in its absence, homogeneous nucleation will occur through the fluctuation mechanism. This study provides an in-depth understanding of the nucleation theory and experiments.EPSRC of the UKRI under Grant Nos. EP/N007638/1 and EP/S35296/1. We are grateful to the UK Materials and Molecular Modeling Hub for computational resources, which is partially funded by the EPSRC (Grant Nos. EP/P020194/1 and EP/T022213/1), and maintained with support from Brunel University London
GPU-based ultra-fast direct aperture optimization for online adaptive radiation therapy
Online adaptive radiation therapy (ART) has great promise to significantly
reduce normal tissue toxicity and/or improve tumor control through real-time
treatment adaptations based on the current patient anatomy. However, the major
technical obstacle for clinical realization of online ART, namely the inability
to achieve real-time efficiency in treatment re-planning, has yet to be solved.
To overcome this challenge, this paper presents our work on the implementation
of an intensity modulated radiation therapy (IMRT) direct aperture optimization
(DAO) algorithm on graphics processing unit (GPU) based on our previous work on
CPU. We formulate the DAO problem as a large-scale convex programming problem,
and use an exact method called column generation approach to deal with its
extremely large dimensionality on GPU. Five 9-field prostate and five 5-field
head-and-neck IMRT clinical cases with 5\times5 mm2 beamlet size and
2.5\times2.5\times2.5 mm3 voxel size were used to evaluate our algorithm on
GPU. It takes only 0.7~2.5 seconds for our implementation to generate optimal
treatment plans using 50 MLC apertures on an NVIDIA Tesla C1060 GPU card. Our
work has therefore solved a major problem in developing ultra-fast
(re-)planning technologies for online ART
Ultrafast treatment plan optimization for volumetric modulated arc therapy (VMAT)
Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/134981/1/mp1675.pd
Fast Monte Carlo Simulation for Patient-specific CT/CBCT Imaging Dose Calculation
Recently, X-ray imaging dose from computed tomography (CT) or cone beam CT
(CBCT) scans has become a serious concern. Patient-specific imaging dose
calculation has been proposed for the purpose of dose management. While Monte
Carlo (MC) dose calculation can be quite accurate for this purpose, it suffers
from low computational efficiency. In response to this problem, we have
successfully developed a MC dose calculation package, gCTD, on GPU architecture
under the NVIDIA CUDA platform for fast and accurate estimation of the x-ray
imaging dose received by a patient during a CT or CBCT scan. Techniques have
been developed particularly for the GPU architecture to achieve high
computational efficiency. Dose calculations using CBCT scanning geometry in a
homogeneous water phantom and a heterogeneous Zubal head phantom have shown
good agreement between gCTD and EGSnrc, indicating the accuracy of our code. In
terms of improved efficiency, it is found that gCTD attains a speed-up of ~400
times in the homogeneous water phantom and ~76.6 times in the Zubal phantom
compared to EGSnrc. As for absolute computation time, imaging dose calculation
for the Zubal phantom can be accomplished in ~17 sec with the average relative
standard deviation of 0.4%. Though our gCTD code has been developed and tested
in the context of CBCT scans, with simple modification of geometry it can be
used for assessing imaging dose in CT scans as well.Comment: 18 pages, 7 figures, and 1 tabl
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