In this article, we examine the elastic properties of boron-nitride nanotubes, which are embedded in amorphous silicon-boron-nitride ceramics. We employ molecular dynamics simulations using the Parrinello-Rahman approach. To this end, all systems are modeled with a reactive many-body bond order potential due to Tersoff, which is able to describe covalent bonding accurately. We apply external st...

We have been studying the heat conduction along a single-walled carbon nanotube (SWNT) by the molecular dynamics method with the Tersoff-Brenner bond order potential [1, 2]. It is well known that the inclusion of only 1 % of C natural isotope dramatically reduces the thermal conductivity of diamond. However, isotope effects on heat conduction of SWNTs have not been elucidated. We estimated isot...

We have been studying the heat conduction along a single-walled carbon nanotube (SWNT) by the molecular dynamics method [1-3] with the simplified form [4] of Tersoff-Brenner bond order potential [5]. Our preliminary results showed that thermal conductivity was strongly dependent on the nanotube length for realistic length scale for device applications [2, 3]. Furthermore, we have reported the d...

123, 11 512. [14] T. Takenobu, T. Takano, M. Shiraishi, Y. Murakami, M. Ata, H. Kataura, Y. Achiba, Y. Iwasa, Nat. Mater. 2003, 2, 683. [15] S. M. Sze, Physics of Semiconductor Devices, Wiley, New York 1981. [16] C. Klinke, J. Chen, A. Afzali, Ph. Avouris, Nano Lett. 2005, 3, 555. [17] S. Auvray, V. Derycke, M. Goffman, A. Filoramo, O. Jost, J. P. Bourgoin, Nano Lett. 2005, 3, 451. [18] S. Kaza...

The heat conduction of finite length single walled carbon nanotubes (SWNTs) was simulated by the molecular dynamics method with the Tersoff-Brenner bond order potential (parameter table II) [1]. The thermal conductivity of SWNTs, which was speculated to be higher than any other materials along the cylindrical axis [2,3], was measured from the simulations with several different chiralities and l...

We describe a method of constructing exact solutions of the equations of molecular dynamics in non-equilibrium settings. These solutions correspond to some viscometric flows, and to certain analogs of viscometric flows for fibers and membranes that have one or more dimensions of atomic scale. This work generalizes the method of objective molecular dynamics (OMD) (Dumitrică and James, 2007). It ...

CdTe and CdTe-based Cd(1-x)Zn(x)Te (CZT) alloys are important semiconductor compounds that are used in a variety of technologies including solar cells, radiation detectors, and medical imaging devices. Performance of such systems, however, is limited due to the propensity of nano- and micro-scale defects that form during crystal growth and manufacturing processes. Molecular dynamics simulations...

Interatomic potentials, which describe interactions between elements of nanosystems, are crucial in theoretical study of their physical properties. We focus on two well known empirical potentials, i.e. Tersoff's and Brenner's potentials, and compare their performance in calculation of thermal transport in carbon nanotubes. In this way, we study the temperature and diameter dependence of thermal...

Silicon carbide (SiC) has been widely used in nuclear technology due to its excellent properties. In the irradiation environment, energetic incident particles can cause atoms material deviate from position of crystal lattice, thereby producing vacancies, interstitial atoms, anti-site and other point defects. These defects will change thermal properties degrade service performance material. Ther...