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atomistic simulations

mohsenzaeem's picture

Role of grain boundaries in determining strength and plastic deformation of yttria-stabilized tetragonal zirconia bicrystals

Mechanical properties of yttria-stabilized tetragonal zirconia (YSTZ) bicrystals under compressive loading are investigated by atomistic simulations. Previous studies on deformation of single-crystal YSTZ showed that some specific orientations promote dislocation emission, tetragonal to monoclinic phase transformation, or both. In this work, nanograins with different orientations are selectively combined to generate bicrystals with various grain boundaries (GBs).

PhD Position in Atomistic Simulations / Computational Fracture Mechanics

The Institute for General Materials Properties of the Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU) is seeking outstanding candidates for the project “microKIc – Microscopic Origins of Fracture Toughness”, which is funded by an ERC Consolidator Grant.

Kmomeni's picture

PhD Position in Multiscale Modeling of Materials for Energy

A PhD position is open for summer or fall 2017 in Advanced Hierarchical Materials by Design Lab at Louisiana Tech University on multiscale modeling of materials for energy applications with emphasis on ferroic materials. The candidates must have earned a M.Sc. degree in Mechanical Engineering or related fields and have a solid background in theoretical and computational mechanics, specifically continuum mechanics and finite element modeling, and need to be familiar with a programming language (preferably C/C++).

Review Article: Atomistic Aspects of Fracture

Any fracture process ultimately involves the rupture of atomic bonds. Processes at the atomic scale therefore critically influence the toughness and overall fracture behavior of materials. Atomistic simulation methods including large-scale molecular dynamics simulations with classical potentials, density functional theory calculations and advanced concurrent multiscale methods have led to new insights e.g.

3rd International Conference on Material Modelling incorporating the 13th European Mechanics of Materials Conference

Dear Colleagues,
During the last decades material modelling has become a field of central
scientific importance. Although there exist many workshops, meetings,
colloquia, etc. on specific materials, and particular applications, here a
single conference dedicated to material modelling with all its various
facets is intended. To this end, the aim of the ICMM conference is to bring
together researchers from the various fields of material modelling and
materials characterization. The intention here is to cover essentially all

tadmor's picture

Multiscale Short Course in Aachen in August 2012

Dear Colleague:

An intensive 4-day short course on the fundamentals of continuum, atomistic and multiscale modeling of materials will be held at AICES in Aachen, Germany during August 14-17, 2012. The course will be taught by Profs. Ellad Tadmor and Ronald Miller. Please see the attached flyer for more information.

Enrollment is limited so early registration is recommended. To register, visit

Temperature–pressure-induced solid–solid 〈100〉 to 〈110〉 reorientation in FCC metallic nanowire

 I would like to share our recent research work on FCC metallic nanowires, which is published in Journal of Physics : Condensed Matters (IOP) . The abstract of the paper is given below. Further details can be found at

Vijay Kumar Sutrakar et al 2012 J. Phys.: Condens. Matter 24 015401 



Designing copper–zirconium based nanowires for improving yield strength and plasticity via configuring surface atoms

Following our previous work on Cu-Zr nanowire system, in this paper we have shown improvement in various thermo-mechanical properties of nanowire via manipulating the surface atoms. The paper titled "Designing copper–zirconium based nanowires for improving yield strength and plasticity via configuring surface atoms" by Vijay Kumar Sutrakarand D Roy Mahapatra has been published in Journal of Nanoparticle Research. The paper can be downloaded from

tadmor's picture

KIM seeking postdoc for NSF CI TraCS fellowship

Dear Colleague:

The Knowledgebase of Interatomic Models (KIM) project ( is seeking a postdoctoral candidate to sponsor for an NSF Fellowship for Transformative Computational Science using Cyber Infrastructure (CI TraCS). The successful candidate will work closely with the KIM PIs to develop a comprehensive and detailed CI TraCS proposal based on the needs and goals of the KIM project.

Applications are due by Monday, November 14, 2011.

Immediate PostDoc Position Available: Nanocomposite Modeling and Experiments

A post-doc position is available at the University of Notre Dame in Aerospace and Mechanical Engineering. The project focuses on nanocomposite deformation modeling and performing corresponding experiments using primarily atomic force microscope and X-ray diffractometer. Initial position is for one-year and is extensible for another year contingent upon continued funding. The position offers attractive collaborative opportunities with national labs and material synthesis groups across different universities. Salary is negotiable.

Henry Tan's picture

Combined atomistic and continuum simulation

H. Tan, 2003
Chapter 12, Combined atomistic and continuum simulation for fracture and corrosion

Comprehensive Structural Integrity (
Volume 8: Interfacial and Nanoscale Failure

Mike Ciavarella's picture

Does anyone know a collection of Lennard Jones potential material constants??

I am trying to find out the theoretical adhesive strength limit of a few materials, or more precisely the ratio adhesive strength limit to elastic modulus. I think this is after all part of the Lennard-Jones constants potential - theoretical adhesive strength limit is simply the maximum of the curve.

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