A first principles study of cohesive, elastic and electronic properties of binary Fe–Zr intermetallics

Thermodynamic modelling of the Fe–Sn–Zr system based on new experiments and first-principles calculations

“…The optimized ground-state of the Fe-Zr system shown in Fig. 5 is in good agreement with the measurements [53,54] and calculations [9,12,13] available in the literature and with our own DFT calculations. Moreover, the optimised mixing enthalpies of the A1, A2 and A3 solid solutions exhibit a good agreement with our SQS calculations as reported in Fig.…”

“…This conclusion is not appropriate as long as the complete the ground-state has not been calculated. In addition, a new first-principles study dealing with DFT calculations on the Fe-Zr system was provided by Ali et al [9]. The authors have calculated the formation enthalpies and the electronic structure of the C15, C16, C36 and E1a phases.…”

“…The formation enthalpy of the stable C15, C16, C36 and E1a end-members has been optimized after literature data [9,12,13,53,54] and our calculations. On the other hand, the formation enthalpy of the metastable end-members was kept fixed to the DFT values.…”

“…Most of them [3][4][5][6] were obtained without DFT calculations and the resulting assessed formation enthalpies exhibit large deviations from the DFT ones. Moreover, recent papers devoted to DFT calculations of the Fe-Zr binary system [8,9] exhibit erroneous conclusions concerning the stability of the C16 and the Fe23Zr6 phases. Thus, several recent publications [7,10,11] consider the Fe23Zr6 phase as stable despite the existence of several studies demonstrating its unstability [9,[12][13][14].…”

Ab initio Insight Into the Structure and Properties of Zr–Si System

“…As shown in Table , the Debye temperature increases linearly with the increase of Si content. ZrSi 2 is supposed to possess the best thermal conductivity and the most powerful chemical bonding compared with other Zr–Si compounds, which is due to its supreme Debye temperature …”