Mass transfer in the Frenkel-Kontorova chain initiated by molecule impact

• Main Authors: Babicheva, Rita I., Soboleva, E. G., Srikanth, N., Zhou, Kun, Korznikova, E. A., Dmitriev, S. V., Moradi Marjaneh, A., Saadatmand, Danial, Evazzade, I.
• Other Authors: School of Mechanical and Aerospace Engineering
• Format: Article
• Language: English
• Published: 2018
• Subjects: DRNTU::Engineering::Mechanical engineering; Anharmonic Lattice Dynamics; Crystal Structure
• Online Access: https://hdl.handle.net/10356/88980; http://hdl.handle.net/10220/46033
• Institution: Nanyang Technological University

The Frenkel-Kontorova chain with a free end is used to study initiation and propagation of crowdions (antikinks) caused by impact of a molecule consisting of K atoms. It is found that molecules with 1<K<10 are more efficient in the initiation of crowdions as compared to a single atom (K=1) because the total energy needed to initiate the crowdions by molecules is smaller. This happens because a single atom can initiate in the chain only sharp, fast-moving crowdions that require relatively large energy. A molecule has finite length, and that is why it is able to excite a wider crowdion with a smaller velocity and smaller energy. Our results can shed light on the atomistic mechanisms of mass transfer in crystals subject to atom and molecule bombardment.