Literature DB >> 11580528

Closing the gap between experiment and theory: crystal growth by temperature accelerated dynamics.

F Montalenti1, M R Sørensen, A F Voter.   

Abstract

We present atomistic simulations of crystal growth where realistic experimental deposition rates are reproduced, without needing any a priori information on the relevant diffusion processes. Using the temperature accelerated dynamics method, we simulate the deposition of 4 monolayers (ML) of Ag/Ag(100) at the rate of 0.075 ML/s, thus obtaining a boost of several orders of magnitude with respect to ordinary molecular dynamics. In the temperature range analyzed (0-70 K), steering and activated mechanisms compete in determining the surface roughness.

Entities:  

Year:  2001        PMID: 11580528     DOI: 10.1103/PhysRevLett.87.126101

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  1 in total

1.  ART-RRT: As-Rigid-As-Possible search for protein conformational transition paths.

Authors:  Minh Khoa Nguyen; Léonard Jaillet; Stéphane Redon
Journal:  J Comput Aided Mol Des       Date:  2019-08-21       Impact factor: 3.686

  1 in total

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