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Mechanical and Thermodynamic Properties of Nanoscale Materials Studied by ab initio TBMD and Statistical Moment Method

K. Masuda-Jindo, V.V. Hung and M. Menon
Tokyo Institute of Technology, JP

Keywords:
mechanical and thermodynamic properties, TBMD, statistical moment method

Abstract:
The mechanical and thermodynamic properties of nanoscale materials are studied using the ab initio constraint molecular dynamics (c-MD) and the statistical moment method (SMM). We investigate the strength, fracture and thermodynamic properties of quasi one-dimensional (1D) systems like carbon, BN nanotubes (CNTs, BN NTs) and Si, SiC nanowires in comparison with those of polymers and carbon related quasi-2D materials like graphens: The linear elastic parameters, nonlinear elastic instabilities, thermal lattice expansion and fracture behaviors are studied in detail. Those properties of 3D nanocrystallites are also studied. We will show that the strength and thermodynamic properties of the nanoscale materials exhibit characteristic features and they are strongly different from those of the corresponding 3D bulk materials.

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