In this manuscript, we extend on our prior work to show that under certain conditions cross-slip nucleation is athermal and spontaneous with zero activation energy in FCC elemental metals such as Ni and Cu, and L12 intermetallic compounds such as Ni3Al. Using atomistic simulations (molecular statics), we show that spontaneous cross-slip occurs at mildly repulsive intersections. Further, the loc...

We present a method to correct the magnetic properties of itinerant systems in the local-spin-density approximation (LSDA), and we apply it to the ferromagnetic-paramagnetic transition under pressure in a typical itinerant system Ni3Al. We obtain a scaling of the critical fluctuations as a function of pressure equivalent to the one obtained within Moryia’s theory. Moreover, we show that in this...

A compositional glass is a state with an unavoidable disorder in chemical compositions on each site, characterized by frustration and freezing of the degrees freedom at low temperature. From this full atomic long-range order unachievable reasonable thermodynamic treatment. There similarity between spin (a magnetic orientations) (with site occupations elements): both have frustrated ground state...

Biomass can be considered a renewable energy source. It undergoes gasification process to obtain gaseous fuel, which converts it into combustible products such as hydrogen, carbon monoxide, and methane. The also generates undesirable tars that condense in gas lines cause corrosion, after processing, an additional source of gases. This study focused on the processing tar substances with toluene ...

The width and energy of low-index interfacial boundaries (IFBs) in Ni–Ni3Al are calculated using first-principles methods for temperatures ranging from 0 to 1300 K. The low-temperature, coherent and chemically sharp (100), (110) and (111) IFBs are studied using conventional spin-polarized density functional methods. Cluster expansion methods, as implemented in the ATAT software suite, are used ...