Ab initio simulations of molten Ni alloys

AB-INITIO MOLECULAR DYNAMICS SIMULATIONS OF MOLTEM Ni-BASED SUPERALLOYS (PREPRINT)

Convective instabilities responsible for misoriented grains (freckle defects) in directionally solidified turbine airfoils are produced by variations in liquid–metal density with composition and temperature across the solidification zone. Here, fundamental properties of molten Ni-based alloys, required for modeling these instabilities, are calculated using ab initio molecular dynamics simulatio...

AB-INITIO MOLECULAR DYNAMICS SIMULATIONS OF MOLTEN Ni-BASED SUPERALLOYS (PREPRINT)

Ab initio calculations of the elasticity of iron and iron alloys at inner core conditions: Evidence for a partially molten inner core?

Ab initio finite temperature molecular dynamics simulations have been used to calculate the elasticity of hcp-Fe, bcc-Fe, FeS and FeSi at core conditions. The calculated compressional wave velocities are in excellent agreement with the most recent experimental data. However, the calculated shear wave velocities of all phases studied are significantly higher than those inferred from seismology. ...

Ab Initio and Monte Carlo Approaches For the Magnetocaloric Effect in Co- and In-Doped Ni-Mn-Ga Heusler Alloys

The complex magnetic and structural properties of Co-doped Ni-Mn-Ga Heusler alloys have been investigated by using a combination of first-principles calculations and classical Monte Carlo simulations. We have restricted the investigations to systems with 0, 5 and 9 at% Co. Ab initio calculations show the presence of the ferrimagnetic order of austenite and martensite depending on the compositio...

Ab initio study of collective excitations in a disparate mass molten salt.

Ab initio molecular dynamics simulations and the approach of generalized collective modes are applied for calculations of spectra of longitudinal and transverse collective excitations in molten LiBr. Dispersion and damping of low- and high-frequency branches of collective excitations as well as wave-number dependent relaxing modes were calculated. The main mode contributions to partial, total, ...