Table 2.

Melting properties of TaVCrW calculated with GGA-PBE and LDA compared to those extracted from the CALPHAD method

	GGA-PBE	LDA	CALPHAD
Tm (K)	2376	2409	2569
ΔHm (kJ/mol)	25.9	25.6	23.8
ΔHm (meV/atom)	268.5	265.5	246.3
ΔSm (J/(mol K))	10.9	10.63	9.25
ΔSm (kB/atom)	1.31	1.28	1.11
$C_{P,\mathrm{s}\mathrm{o}\mathrm{l}\mathrm{i}\mathrm{d}}^{\mathrm{m}}$ (J/(mol K))	43.45	45.39	42.58
$C_{P,\mathrm{l}\mathrm{i}\mathrm{q}\mathrm{u}\mathrm{i}\mathrm{d}}^{\mathrm{m}}$ (J/(mol K))	43.84	44.99	43.55
ΔVm (Å3/atom)	0.64	0.54	0.51
$V_{\mathrm{solid}}^{\mathrm{m}}$ (Å3/atom)	16.02	15.02	16.37
$V_{\mathrm{liquid}}^{\mathrm{m}}$ (Å3/atom)	16.66	15.56	16.88