Comparison between measured and predicted enthalpies of formation

The electronic, elastic, and structural properties of Ti–Pd intermetallics and associated hydrides from first principles calculations

“…The calculated lattice parameters for the NiTi-type structure agree well with previous ab initio calculations [28,29]. The enthalpy of formation of TiPd has been measured by direct reaction synthesis [19,[21][22][23][24] (Table 2). Calorimetric measurements gave very similar results, with a spread of 2 kJ (mol of atoms) À1 [19,[22][23][24].…”

“…For Ti 3 Pd, a cubic Cr 3 Si-type (cP8, A15) structure has been reported in vapor deposited thin film [11] at a temperature range between 450 and 550 C. Earlier, the compound Ti 3.2 Pd 0.8 shows the same Cr 3 Si-type structure [16] where the 2a site is found to share a disordered mixture of 0.2Ti and 0.8Pd. The enthalpies of formation of TiPd [19,[21][22][23][24], TiPd 2 [19], Ti 3 Pd 5 [19] and TiPd 3 [19,23,24] have been measured by mass-spectrometric technique [21], solute-solvent dropping calorimetry [22], or high-temperature mixing calorimetry [19,23,24].…”

“…The enthalpy of formation of TiPd has been measured by direct reaction synthesis [19,[21][22][23][24] (Table 2). Calorimetric measurements gave very similar results, with a spread of 2 kJ (mol of atoms) À1 [19,[22][23][24]. Among these results, the recent data of À53.3 AE 1.8 kJ (mol of atoms) À1 [24] agrees very well with our ab initio value of À53.3 kJ (mol of atoms) À1 for the B19 0 structure.…”

First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds

“…For HfOs, the calculated H f value by GGA method is in good consistency with experimental value [24] and theoretical value from Liu's work [14], but smaller than Xing's [6] and Levy's [3] reports. For HfIr and HfPt, our calculated H f values are both smaller than theoretical values from Xing's work [6] and experimental values from Gachon's report [25]. Nevertheless, the crystal structures for HfIr and HfPt are not mentioned in this experimental work [25], which has degraded the reference value of this experimental work.…”

“…For HfIr and HfPt, our calculated H f values are both smaller than theoretical values from Xing's work [6] and experimental values from Gachon's report [25]. Nevertheless, the crystal structures for HfIr and HfPt are not mentioned in this experimental work [25], which has degraded the reference value of this experimental work.…”