RT Journal Article ID 316c806f12cae855 A1 Pan, Lijun A1 Yang, Xiaobao A1 Zhang, Ruiqin A1 Hu, Xing T1 The Stability and Mechanical Properties of Boron Nanotubes Explored through Density Functional Calculations JF International Journal for Multiscale Computational Engineering JO JMC YR 2010 FD 2010-05-28 VO 8 IS 2 SP 245 OP 250 K1 boron nanotubes K1 mechanical properties K1 first-principles calculations AB Boron nanotubes are attractive because of their novel electronic properties due to the presence of multicenter bonds. Their thermal stability and mechanical properties are important issues in nanodevice applications and thus require intensive study. Using first-principles density functional calculations, we investigated the thermal stability and mechanical properties of armchair single-walled boron nanotubes with diameters ranging from 0.85 to 1.40 nm. We studied the geometry changes of boron nanotubes with temperature variations from 300 to 1200 K. By analyzing shape change, we found that boron nanotubes are stable only below 1000 K. We also extended our study to their mechanical response. Based on the calculated strain energy, we obtained Young's modulus and Poisson's ratio values in the ranges of 380.65-399.44 GPa and 0.184-0.195, respectively. Both the strain and strain energy increased as the temperature increased. PB Begell House LK https://www.dl.begellhouse.com/journals/61fd1b191cf7e96f,5e3812bb177287f0,316c806f12cae855.html