Computational and Spectroscopic Studies of Carbon Disulfide

The vibrational spectroscopy of CS2 has been investigated many times in all three phases. However, there is still some ambiguity about the location of two of the modes in the solid state. The aim of this work was to locate all of the modes by inelastic neutron scattering (INS) spectroscopy, (which has no selection rules), and to use periodic density functional theory to provide a complete and unambiguous assignment of all the modes in the solid state. A comparison of the observed and calculated INS spectra shows generally good agreement. All four of the ν2 bending mode components are calculated to fall within 14 cm−1. Inspection of the spectrum shows that there are no bands close to the intense feature at 390 cm−1 (assigned to ν2); this very strongly indicates that the Au mode is within the envelope of the 390 cm−1 band. Based on a simulation of the band shape of the 390 cm−1 feature, the most likely position of the optically forbidden component of the ν2 bending mode is 393 ± 2 cm−1. The calculations show that the optically inactive Au translational mode is strongly dispersed, so it does not result in a single feature in the INS spectrum

Effect of Grain Size on Mechanical and Creep Rupture Properties of 253 MA Austenitic Stainless Steel

The effect of grain size on the mechanical properties and creep rupture of 253 microalloyed (MA) austenitic stainless steel (ASS) was investigated. The cold rolling process with a 53% reduction in thickness was applied to the steel followed by annealing at 1100 °C over 0, 900, 1800, and 3600 s to obtain grain sizes of 32.4, 34.88, 40.35, and 43.77 µm, respectively. Uniaxial tensile and micro-Vickers hardness tests were carried out to study the effect of grain size on mechanical properties at room temperature. The creep rupture test was performed at 700 °C under a load of 150 MPa. The results showed that there was a correlation between grain size, mechanical properties, and creep rupture time. The fine initial grain size showed relatively good mechanical properties with a short creep rupture time, while the coarse initial grain size produced low mechanical properties with a long creep rupture time. The initial grain size of 40.35 µm was the optimum grain size for a high value of creep rupture time due to the low hardness and elongation values at room temperature and low creep ductility value. The intergranular fracture was found on the initial grain size below 40.35 µm, and a mixed mode of intergranular and transgranular fracture was found on the initial grain size above 40.35 µm after the creep rupture test