On the Electron Impact Integral Cross-Sections for Butanol and Pentanol Isomers

The need for a reliable and comprehensive database of cross-sections for many atomic and molecular species is immense due to its key role in R&D domains such as plasma modelling, bio-chemical processes, medicine and many other natural and technological environments. Elastic, momentum transfer and total cross-sections of butanol and pentanol isomers by the impact of 6–5000 eV electrons are presented in this work. The calculations were performed by employing the spherical complex optical potential formalism along with single-centre expansion and group additivity rule. The investigations into the presence of isomeric variations reveal that they are more pronounced at low and intermediate energies. Elastic, total cross-sections (with the exception of n-pentanol) and momentum transfer cross-sections for all pentanol isomers are reported here for the first time, to the best of our knowledge. Our momentum transfer cross-sections for butanol isomers are in very good agreement with the experimental and theoretical values available, and in reasonable consensus for other cross-sections.

Atomic Simulations of U-Mo Under Irradiation: A New Angular Dependent Potential

Uranium-Molybdenum alloy has been a promising option in the production of metallic nuclear fuels, where the introduction of Molybdenum enhances mechanical properties, corrosion resistance, and dimensional stability of fuel components. Meanwhile, few potential options for molecular dynamics simulations of U and its alloys have been reported due to the difficulty in the description of the directional effects within atomic interactions, mainly induced by itinerant f-electron behaviors. In the present study, a new angular dependent potential formalism proposed by the author’s group has been further applied to the description of the U-Mo systems, which has achieved a moderately well reproduction of macroscopic properties such as lattice constants and elastic constants of reference phases. Moreover, the potential has been further improved to more accurately describe the threshold displacement energy surface at intermediate and short atomic distances. Simulations of primary radiation damage in solid solutions of the U-Mo system have also been carried out and an uplift in the residual defect population has been observed when the Mo content decreases to around 5 wt.%, which corroborates the negative role of local Mo depletion in mitigation of irradiation damage and consequent swelling behavior.

Effective Potential Formalism at Finite Temperature in Dual QCD and Deconfilnement Phase Transition

We study the pure-gauge QCD phase transition at filnite temperatures in the dual QCD theory, an effective theory of QCD based on the magnetic symmetry. We formulate the effective thermodynamical potential for filnite temperatures using the path-integral formalism in order to investigate the properties of the pure-gauge QCD vacuum. Thermal effects bring a first-order deconfinement phase transition.

Phonons in Binary Metallic Glass CuZr

In the present paper, we have reported the results of our computational study of phonon frequencies in binary metallic glass CuZr2. Model potential formalism is used here along with two different approaches namely due to Hubbard and Beeby (HB) as well as due to Takeno and Goda (TG). The results are compared with the recent experimental results and the possible ways of improvements in the results are also discussed. Further, sound velocities are also reported.

Hertz potential formalism for force-free electrodynamics and its application to Brennan–Gralla–Jacobson solutions

The Hertz potential is a powerful tool for the source-free electrodynamics. Especially for the algebraically special spacetime background, the Hertz potential formalism simplifies the Maxwell equations quite much. In astrophysics, strong electric–magnetic field is very common. Force-free electrodynamics is a good approximation for strong enough electric–magnetic field compared to the inertial energy of the involved plasma. For example, the force-free model has been extensively used to describe the magnetosphere of stars in the universe. In this paper, we extend the Hertz potential formalism to the force-free electrodynamics. The Hertz potential formalism simplifies the force-free dynamical equations as much as that in the source-free case. As an application, we use the Hertz potential formalism to the Schwarzschild background. And the Brennan–Gralla–Jacobson solutions are recovered straightforwardly.

Calculations and Experimental Studies of TAGzT under High Pressure

ABSTRACTWe studied TAGzT theoretically using density functional perturbation theory within the plane-wave-pseudo-potential formalism and experimentally by Raman and IR spectroscopy at ambient and high pressure. The modeled spectra predict reasonably well the experimental spectra at ambient pressure and the Raman vibrational modes at pressures up to 25 GPa. We report the effects of pressure on volume, Raman and IR vibrational modes, and charge distribution of TAGzT.