Focus Issue: Journal of Materials Research

Advanced Atomistic Algorithms in Materials Science
Issue date: April 2018
Submission deadline: September 1, 2017

Atomistic simulation methodologies play an increasingly important role in identifying and characterizing microstructural processes in materials science. Traditional techniques, such as classical or ab initio molecular dynamics, suffer from severe limitations in accessible time scales, length scales, or accuracy, which makes direct comparison with experiments difficult. These limitations call for the development of a richer methodological ecosystem that can enable atomistic simulations over an increasingly large domain of time, size, and accuracy.

Recent methodological improvements, coupled with ever-increasing computing power, have begun to address this challenge. In systems where the dynamics consist of long periods of uneventful vibrational motion punctuated by rare topological transitions, simulation techniques such as accelerated MD and kinetic Monte Carlo methods can be leveraged to significantly extend simulation timescales. Length-scale limitations can be addressed through atomistic-to-continuum bridging approaches, such as the quasi-continuum method, that allow long-range elastic effects to be captured without dramatically increasing the number of degrees of freedom in the system. And high-accuracy atomistic can be enabled through development in density functional theory (DFT) methods, such as orbital-free DFT, time-reversible ab initio molecular dynamics, quasi-continuum DFT, and hybrid quantum/classical modeling.

Research papers are solicited in the development or use of innovative methods that push the boundaries of atomistic simulations in materials science. Papers concerning novel atomistic methods that are uniquely able to leverage modern computer architectures are also encouraged.

Contributed articles are sought in the following areas: 

• Techniques for long-time atomistic simulations
• Techniques for large-size atomistic simulations
• Techniques that extend the reach of high-accuracy (e.g., DFT) simulations in materials science
• Scale-bridging atomistic techniques that simultaneously extend simulations capabilities along multiple axes of time, size, or accuracy
• Applications of advanced atomistic methods to materials science 

GUEST EDITORS

Enrique Martinez Saez, Los Alamos National Laboratory, USA
Danny Perez, Los Alamos National Laboratory, USA
Vikram Gavini, University of Michigan, USA
Steven Kenny, Loughborough University, United Kingdom

MANUSCRIPT SUBMISSION

To be considered for this issue, new and previously unpublished results significant to the development of this field should be presented. The manuscripts must be submitted via the JMR electronic submission system by September 1, 2017. Manuscripts submitted after this deadline will not be considered for the issue due to time constraints on the review process. Please select “Focus issue: Advanced Atomistic Algorithms in Materials Science” as the manuscript type. Note our manuscript submission minimum length of 6000 words, with a maximum of 6-8 figures. Review articles must be pre-approved by proposal to the Editor-in-Chief. The proposal form and author instructions may be found at www.mrs.org/jmr-instructions. All manuscripts will be reviewed in a normal but expedited fashion. Papers submitted by the deadline and subsequently accepted will be published in the Focus Issue. Other manuscripts that are acceptable but cannot be included in the issue will be scheduled for publication in a subsequent issue of JMR.

Please contact jmr@mrs.orgfor any questions