Molecular dynamics study on thermo-mechanical properties of bismuth.pdfVIP

Computational Materials Science 48 (2010) 343–348 Contents lists available at ScienceDirect Computational Materials Science journal homepage: www.elsevi /locate/commatsci Molecular dynamics study on thermo-mechanical properties of bismuth telluride bulk Yu Tong a, Fajun Yi b,*, Lisheng Liu a,b, Pengcheng Zhai a,b, Qingjie Zhang a a State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China b Department of Engineering Structure and Mechanics, Wuhan University of Technology, Wuhan 430070, China a r t i c l e i n f o a b s t r a c t Article history: Molecular dynamics method is explored to investigate the effects of temperature on the mechanical and Received 23 October 2009 thermal properties of single crystal bismuth telluride from 0 K to 600 K, with potentials developed by Received in revised form 5 January 2010 Huang et al. The structural properties, lattice constants, linear thermal expansion coefficients, indepen- Accepted 19 January 2010 dent elastic constants were all calculated. The lattice constants were estimated by the size of box from Available online 9 February 2010 the NPT simulation. The thermal expansion coefficient was calculated by a differential operation of the temperature dependence of the lattice constants. The tension and shear simulations have been conducted Keywords: to calculate the elastic constants. The six independent elastic constants were calculated as a