… We calculate the melting curves of both fcc-Cu and bcc-Cu and … are available from the
corresponding author upon request. … Comparison of the ab initio melting curve of Cu calculated in …

… We calculate equilibrium thermodynamic properties up to the … We apply the procedure
to the above-mentioned, … work presents a complete and very efficient methodology to …

… We apply our accelerated scheme to the low-activation equiatomic body-centred … Neugebauer,
Efficient approach to compute melting properties fully from ab initio with application to cu, …

… commonly used to estimate the melting temperature of solids. … The ab initio nature of this
approach provides an accurate … in its face-centered cubic structure. Its accepted experimental …

… free ab initio calculations based on these two approaches has … applied to calculate the
melting properties of Al, Cu and Ni. … this issue, we apply a Voronoi analysis to calculate the void …

… ab initio predictions do as well. In the present work we therefore calculate the melting point
(and other melting properties… Similarly as found for Cu [7], we find here the same behavior for …

… rung in multiscale modeling that connects ab initio physics to the meso- and … temperatures,
except for Cu and Cr. … It uses the model’s mean prediction and uncertainty estimate to draw a …

… the ab-initio approach is also used to determine the phonon thermal conductivity [17, 36]. The
ab initio … of copper at the equilibrium melting temperature (Tm = 1330K). The density of the …

… integration methods find wide application in studying melting … use in ab initio MD (AIMD)
investigations of melting for various … of Cu atoms and calculating the T m along with related …

… curve of Mo through a phenomenological theory and ab initio … ] utilized the GRAY EOS to
calculate the melting curve of Pb, … For the application to the melt of Al and Cu, the values of d 2 …