@article{39471,
  keywords = {computations, simulation, free-energy, metadynamics, transformations},
  author = {Miguel Amat and Ioannis Kevrekidis and Dimitrios Maroudas},
  title = {Coarse molecular-dynamics analysis of stress-induced structural transitions in crystals},
  abstract = { <p>We present a coarse molecular-dynamics approach for the study of stress-induced structural transformations in crystals at finite temperatures. The method relies on proper choice of a coarse variable (order parameter, observable), which parametrizes the changes in effective free energy during the transformation. Results are reported for bcc-to-hcp lattice transitions under pressure. We explore coarse-variable space to reconstruct an effective free-energy landscape quantifying the relative stability of different metastable basins and locate the onset, at a critical pressure, of the bcc-to-hcp transformation. (c) 2007 American Institute of Physics.</p> },
  year = {2007},
  journal = {Applied Physics Letters},
  volume = {90},
  pages = {171910},
  month = {04/2007},
  isbn = {0003-6951},
  language = {English},
}