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==1 Title, abstract and keywords==
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==Abstract==
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Dislocation interactions and failure mechanisms at mesoscopic length scales of metallic materials are usually out of reach of atomistic simulations, thus requiring effective continuum models to describe their collective behavior and the resulting constitutive response. Coarse-graining the crystalline atomic ensemble, e.g. by means of the quasicontinuum (QC) approximation [<span id='cite-1'></span>[[#1|1]], <span id='cite-2'></span>[[#2|2]]] combined with techniques to accelerate atomistic simulations [<span id='cite-3'></span>[[#3|3]]], provides an avenue to locally retain atomistic accuracy while being applicable to larger scales. One such method, the fully-nonlocal energy-based QC technique [<span id='cite-4'></span>[[#4|4]], <span id='cite-5'></span>[[#5|5]]] allows us to simulate the response of crystalline solids solely based on interatomic potentials but at significantly larger length scales than conventional molecular dynamics (MD). Here, we will apply this approach to study defect mechanisms in representative copper and aluminum single- and polycrystals. Among others, we will demonstrate the importance of coarsegrained atomistic simulations to avoid modeling artifacts inherited from nanoscale MD simulations.
  
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Your paper should start with a concise and informative title. Titles are often used in information-retrieval systems. Avoid abbreviations and formulae where possible. Capitalize the first word of the title.
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Void nucleation, growth and coalescence are important mechanisms responsible for spall and ductile failure. By simulating individual nano-voids and collections of voids under hydrostatic and multiaxial loading, we investigate (i) the nucleation of defects and the associated failure mechanisms at sufficiently-large loads, and (ii) the importance of coarse-grained atomistic techniques to avoid modeling artefacts and size effects in small representative volume elements treated by conventional atomistic methods.
  
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Provide a maximum of 6 keywords, and avoiding general and plural terms and multiple concepts (avoid, for example, 'and', 'of'). Be sparing with abbreviations: only abbreviations firmly established in the field should be used. These keywords will be used for indexing purposes.
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Grain boundaries (GBs) play a central role in polycrystal plasticity through their interactions with lattice defects as well as through GB relaxation mechanisms. We will use the aforementioned coarsegrained atomistic technique to study the behavior of GBs in three-dimensional crystals with a particular focus on the GB strength and the interaction with dislocations. As in the case of void expansion, the QC simulations enable us to consider sample sizes outside the realm of conventional atomistic techniques.
  
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An abstract is required for every paper; it should succinctly summarize the reason for the work, the main findings, and the conclusions of the study. Abstract is often presented separately from the article, so it must be able to stand alone. For this reason, references and hyperlinks should be avoided. If references are essential, then cite the author(s) and year(s). Also, non-standard or uncommon abbreviations should be avoided, but if essential they must be defined at their first mention in the abstract itself.
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== Recording of the presentation ==
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{| style="font-size:120%; color: #222222; border: 1px solid darkgray; background: #f3f3f3; table-layout: fixed; width:100%;"
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==2 The main text==
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| {{#evt:service=youtube|id=https://youtu.be/P6C4VVy_-MU | alignment=center}}
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You can enter and format the text of this document by selecting the ‘Edit’ option in the menu at the top of this frame or next to the title of every section of the document. This will give access to the visual editor. Alternatively, you can edit the source of this document (Wiki markup format) by selecting the ‘Edit source’ option.
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|- style="text-align: center;"  
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| Location: Technical University of Catalonia (UPC), Vertex Building.  
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Most of the papers in Scipedia are written in English (write your manuscript in American or British English, but not a mixture of these). Anyhow, specific journals in other languages can be published in Scipedia. In any case, the documents published in other languages must have an abstract written in English.
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|- style="text-align: center;"
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| Date: 1 - 3 September 2015, Barcelona, Spain.
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===2.1 Subsections===
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Divide your article into clearly defined and numbered sections. Subsections should be numbered 1.1, 1.2, etc. and then 1.1.1, 1.1.2, ... Use this numbering also for internal cross-referencing: do not just refer to 'the text'. Any subsection may be given a brief heading. Capitalize the first word of the headings.
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===2.2 General guidelines===
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:*  Follow internationally accepted rules and conventions. In particular use the international system of units (SI). If other quantities are mentioned, give their equivalent in SI.
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Please insert tables as editable text and not as images. Tables should be placed next to the relevant text in the article. Number tables consecutively in accordance with their appearance in the text (<span id='cite-_Ref382560620'></span>[[#_Ref382560620|table 1]], table 2, etc.) and place any table notes below the table body. Be sparing in the use of tables and ensure that the data presented in them do not duplicate results described elsewhere in the article.
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| style="text-align: center;"|Thickness
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| style="text-align: center;"|3.175 mm
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| style="text-align: center;"|Young Modulus
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| style="text-align: center;"|12.74 MPa
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| style="text-align: center;"|Poisson coefficient
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<span style="text-align: center; font-size: 75%;">Table 1: Material properties</span></div>
 
  
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Graphics may be inserted directly in the document and positioned as they should appear in the final manuscript.
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== General Information ==
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* Location: Technical University of Catalonia (UPC), Barcelona, Spain.
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* Date: 1 - 3 September 2015
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* Secretariat: [//www.cimne.com/ International Center for Numerical Methods in Engineering (CIMNE)].
  
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== External Links ==
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Supplementary material can be inserted to support and enhance your article. This includes video material, animation sequences, background datasets, computational models, sound clips and more. In order to ensure that your material is directly usable, please provide the files with a preferred maximum size of 50 MB. Please supply a concise and descriptive caption for each file.
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==3 Bibliography==
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Citations in text will follow a citation-sequence system (i.e. sources are numbered by order of reference so that the first reference cited in the paper is [<span id='cite-1'></span>[[#1|1]]], the second [<span id='cite-2'></span>[[#2|2]]], and so on) with the number of the reference in square brackets. Once a source has been cited, the same number is used in all subsequent references. If the numbers are not in a continuous sequence, use commas (with no spaces) between numbers. If you have more than two numbers in a continuous sequence, use the first and last number of the sequence joined by a hyphen (e.g. [<span id='cite-1'></span>[[#1|1]], <span id='cite-3'></span>[[#3|3]]] or [<span id='cite-2'></span>[[#2|2]]-<span id='cite-2'></span>[[#4|4]]]).
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[[#cite-1|[1]]] E. Tadmor, M. Ortiz, and R. Phillips, “Quasicontinuum analysis of defects in solids”, Philos.
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Mag. A 73, 1529-1563 (1996).
 
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[[#cite-2|[2]]] V. Shenoy, R. Miller, E. Tadmor, D. Rodney, R. Phillips and M. Ortiz, “An adaptive finite
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element approach to atomic-scale mechanics – the quasicontinuum method”, J. Mech. Phys.
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Solids 47, 611-642 (1999).
 
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[[#cite-3|[3]]] G. Venturini, K. Wang, I. Romero, P. Ariza and M. Ortiz, “Atomistic long-term simulation of
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heat and mass transport”, J. Mech. Phys. Solids 73, 242-268 (2014).
 
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[[#cite-4|[4]]] J. S. Amelang, G. N. Venturini and D. M. Kochmann, “Summation rules for a fully-nonlocal
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energy-based quasicontinuum method”, J. Mech. Phys. Solids, under review (2014).
 
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[[#cite-5|[5]]] J. S. Amelang and D. M. Kochmann, “Surface effects in nanoscale structures investigated by a
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fully-nonlocal energy-based quasicontinuum method”, Mech. Mater., under review (2015).
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Latest revision as of 13:44, 28 June 2019

Abstract

Dislocation interactions and failure mechanisms at mesoscopic length scales of metallic materials are usually out of reach of atomistic simulations, thus requiring effective continuum models to describe their collective behavior and the resulting constitutive response. Coarse-graining the crystalline atomic ensemble, e.g. by means of the quasicontinuum (QC) approximation [1, 2] combined with techniques to accelerate atomistic simulations [3], provides an avenue to locally retain atomistic accuracy while being applicable to larger scales. One such method, the fully-nonlocal energy-based QC technique [4, 5] allows us to simulate the response of crystalline solids solely based on interatomic potentials but at significantly larger length scales than conventional molecular dynamics (MD). Here, we will apply this approach to study defect mechanisms in representative copper and aluminum single- and polycrystals. Among others, we will demonstrate the importance of coarsegrained atomistic simulations to avoid modeling artifacts inherited from nanoscale MD simulations.

Void nucleation, growth and coalescence are important mechanisms responsible for spall and ductile failure. By simulating individual nano-voids and collections of voids under hydrostatic and multiaxial loading, we investigate (i) the nucleation of defects and the associated failure mechanisms at sufficiently-large loads, and (ii) the importance of coarse-grained atomistic techniques to avoid modeling artefacts and size effects in small representative volume elements treated by conventional atomistic methods.

Grain boundaries (GBs) play a central role in polycrystal plasticity through their interactions with lattice defects as well as through GB relaxation mechanisms. We will use the aforementioned coarsegrained atomistic technique to study the behavior of GBs in three-dimensional crystals with a particular focus on the GB strength and the interaction with dislocations. As in the case of void expansion, the QC simulations enable us to consider sample sizes outside the realm of conventional atomistic techniques.

Recording of the presentation

Location: Technical University of Catalonia (UPC), Vertex Building.
Date: 1 - 3 September 2015, Barcelona, Spain.

General Information

External Links

References

[1] E. Tadmor, M. Ortiz, and R. Phillips, “Quasicontinuum analysis of defects in solids”, Philos. Mag. A 73, 1529-1563 (1996).

[2] V. Shenoy, R. Miller, E. Tadmor, D. Rodney, R. Phillips and M. Ortiz, “An adaptive finite element approach to atomic-scale mechanics – the quasicontinuum method”, J. Mech. Phys. Solids 47, 611-642 (1999).

[3] G. Venturini, K. Wang, I. Romero, P. Ariza and M. Ortiz, “Atomistic long-term simulation of heat and mass transport”, J. Mech. Phys. Solids 73, 242-268 (2014).

[4] J. S. Amelang, G. N. Venturini and D. M. Kochmann, “Summation rules for a fully-nonlocal energy-based quasicontinuum method”, J. Mech. Phys. Solids, under review (2014).

[5] J. S. Amelang and D. M. Kochmann, “Surface effects in nanoscale structures investigated by a fully-nonlocal energy-based quasicontinuum method”, Mech. Mater., under review (2015).

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