Abstract:The standard Gibbs energy of formation, Á f G o T , of Mg 3 La in the temperature range from near absolute zero Kelvin to 525 K were determined by calorimetry. The heat capacities, C p , from 2 K to 525 K were measured by the relaxation method and DSC. The Á f G o T (Mg 3 La) values were determined by combining the C p data with the standard enthalpy of formation at 298 K which was measured by the Calvet-type calorimeter using hydrochloric acid solution. From 2 to 350 K, the Á f G o T increases gradually, and … Show more
“…8a-c show the predicted C p (T ) for the cubic La-Mg compounds. The PBEsol results are in closer accord with experimental data from the literature for LaMg [51] and LaMg 3 [56]. However, all three figures suggest only very minimal differences between the PBE and the PBEsol.…”
Section: Bulk Modulussupporting
confidence: 90%
“…It has been shown to absorb hydrogen to 4 wt.% at 300 • C [6]. Buschow found that LaMg 3 is a Pauli paramagnet [55] and Yamamoto et al [56] observed that the LaMg 3 valence band consists primarily of free electron gas-like Mg electrons with strongly localized 4f electrons from La. LaMg 3 has a narrow composition range at high temperatures [57].…”
Section: Structures and Known Propertiesmentioning
“…8a-c show the predicted C p (T ) for the cubic La-Mg compounds. The PBEsol results are in closer accord with experimental data from the literature for LaMg [51] and LaMg 3 [56]. However, all three figures suggest only very minimal differences between the PBE and the PBEsol.…”
Section: Bulk Modulussupporting
confidence: 90%
“…It has been shown to absorb hydrogen to 4 wt.% at 300 • C [6]. Buschow found that LaMg 3 is a Pauli paramagnet [55] and Yamamoto et al [56] observed that the LaMg 3 valence band consists primarily of free electron gas-like Mg electrons with strongly localized 4f electrons from La. LaMg 3 has a narrow composition range at high temperatures [57].…”
Section: Structures and Known Propertiesmentioning
“…(3), Δ f E total, T can be determined. Because the Δ f H values for the compounds have been determined by the acid solution calorimetry in our previous studies 11–15 as shown in Table I, these values were inserted into Eq. (3) in the present study.…”
Section: Data Analysis To Determine Formation Energies δFetotal mentioning
confidence: 99%
“…(3) in the present study. The Δ f H values include inevitably experimental error of ±3 kJ mol −1 , described in our previous studies 11–15.…”
Section: Data Analysis To Determine Formation Energies δFetotal mentioning
confidence: 99%
“…In our previous studies 11–15, the standard enthalpies of formation at 298 K, Δ f H , of the intermediate compounds of the Mg‐Zn and Mg‐La binary systems, Mg 0.48 Zn 0.52 11, Mg 0.4 Zn 0.6 12, Mg 0.333 Zn 0.667 13, Mg 0.154 Zn 0.846 13, Mg 0.75 La 0.25 14, and Mg 0.5 La 0.5 15 were determined by using a new Calvet‐type calorimeter equipped with a new thermoelectric device 16. Also, their isobaric heat capacity, C p , values were measured at 2–400 K by the recently developed method of relaxation calorimetry 17, 18 and at 400–650 K by the heat flow specially stabilized DSC 19–21.…”
To provide for the future progression of the theoretical calculations beyond the adiabatic approximation by taking account of not only the electronic wave functions but also the nuclear wave functions, the formation energy, ⌬ f E total , determined experimentally from the ground state to the thermally excited state is inevitably necessary. In the present study, for each intermetallic compounds of the Mg-Zn and Mg-La binary systems, the standard enthalpy of formation, ⌬ f H T o , which is defined as the sum of ⌬ f E total and the volume work, p⌬ f V, was determined from 2 K to high temperature by combining solution calorimetry with heat capacity measurement.Because the p⌬ f V term for solids is negligibly small, the ⌬ f E total values at T are approximately equal to the measured ⌬ f H T o values. Thus the ⌬ f E total values obtained extrapolated to 0 K from the data measured near 2 K were consistent with ones obtained by the ab initio FLAPW energetic calculation. Temperature dependences of the ⌬ f E total values were small below 20 K. However, the ⌬ f E total values over 20 K decreased linearly as a function of temperature due to the enhanced lattice vibration. In the near future, the ⌬ f E total values obtained in the present study will be used for constructing the Correspondence to: M. Morishita;
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