Meetings & Events


2015 MRS Fall Meeting Logo2015 MRS Fall Meeting & Exhibit

November 29-December 4, 2015 | Boston
Meeting Chairs: T. John Balk, Ram Devanathan, George G. Malliaras, Larry A. Nagahara, Luisa Torsi

Symposium ZZ—Material Design and Discovery via Multiscale Computational Materials Science

The Materials Genome Initiative has accelerated the application of multi-scale computational materials science methodologies to material design and discovery in conjunction with experimental synthesis, characterization, and data informatics. This symposium will cover new multi-scale modern materials modeling results that provide new insights into the properties of materials, expand our understanding of material processing, optimize the design of materials, or guide the discovery fundamentally new materials. Material modeling methods across all length scales are relevant, including quantum mechanics, density functional theory, classical atomic-scale simulations such as molecular dynamics and Monte Carlo, mesoscale modeling such as phase-field modeling, and continuum-scale modeling. The way in which the predictions of these material modeling methods connect to one another across length scales is of particular interest, as are the connections among the material modeling methods and experimental work.

Topics will include:

  • Multi-physics, first-principlesmethod development
  • Developmentof computational techniques across length scales, from the atomic-scale to themesoscale and beyond
  • Newsimulation approaches, including for accelerated dynamics
  • Examplesof material design and discovery through the combined use of computationalmaterials science, experimental work, and informatics
  • Propertiesof complex functional materials, including defective electronic materials
  • Mechanicalresponses of materials, including dislocation dynamics
  • Physicalproperties of cellular materials, including foams
  • Chemistryof material nanostructures and surfaces
  • Behaviorsolid-liquid interfaces, with a particular emphasis on water confined tonanoporous systems

Invited Speakers:

  • N. Allen (Bristol University, United Kingdom)
  • J. Chelikowsky (University of Texas at Austin, USA)
  • S.-Y. Chen (Eastern China Normal University, China)
  • B. Devincre (CNRS/ONERA, France)
  • L. Gibson (Massachusetts Institute Technology, USA)
  • T. Hickel (Max-Planck-Institut für Eisenforschung at Düsseldorf, Germany)
  • H. Kasai (Osaka University, Japan)
  • K. Rabe (Rutgers University, USA)
  • A. Rubio (University Pais Vasco Donostia, Spain)
  • K. Thornton (University of Michigan, USA)
  • B. Uberuaga (Los Alamos National Laboratory, USA)
  • A. van de Walle (Brown University, USA)
  • L.-W. Wang (Lawrence Berkeley National Laboratory, USA)
  • A.-H. Zhou (Chinese Academy of Sciences, China)

Symposium Organizers

Susan Sinnott
University of Florida
Materials Science and Engineering

Douglas Galvao
Universidade Estadual de Campinas (UNICAMP)
Applied Physics

Xingao Gong
Fudan University

Frédéric Soisson
CEA Saclay