First principle calculations are performed to investigate the pressure dependent structural and electronic properties of Ba0.5Sn0.5TiO3. Our result shows that under compressive or tensile pressures the Ba0.5Sn0.5TiO3 ...
First principle calculations are performed to investigate the pressure dependent structural and electronic properties of Ba0.5Sn0.5TiO3. Our result shows that under compressive or tensile pressures the Ba0.5Sn0.5TiO3 does not under go any phase transition unlike that of well known BaTiO3 and PbTiO3 perovskites. Moreover, the calculated bandgap of Ba0.5Sn0.5TiO3 at zero pressure (1.46 eV) falls under ideal range of bandgaps (1.4 to 1.5 eV) for the photovoltaic solar cells.
We use first-principles density functional theory (DFT) calculations to obtain solid-solid interface energy of bccTi ( 1¯12)/hcp Ti(11¯00). We find that the interface energy is negative which accounts for th...
We use first-principles density functional theory (DFT) calculations to obtain solid-solid interface energy of bccTi ( 1¯12)/hcp Ti(11¯00). We find that the interface energy is negative which accounts for the strong chemical bonding and mixing of atoms in the interfacial region leading to spontaneous phase transformation. The lower interface energy for the hcp Ti/bcc Ti interface than that reported for other fcc Fe/hcp Fe and Ti/TiX(X=C, N) interfaces in the literature gives this interface a much better stability.
We performed ab-initio calculations based on density functional theory (DFT) for obtaining the generalized stacking fault energies (GSFEs) and elastic moduli of Cu, magnetic and non-magnetic Ni and Ni0.5Cu0.5 alloy. W...
We performed ab-initio calculations based on density functional theory (DFT) for obtaining the generalized stacking fault energies (GSFEs) and elastic moduli of Cu, magnetic and non-magnetic Ni and Ni0.5Cu0.5 alloy. We have studied the effect of magnetism on the elastic constants and GSFEs in 50% Cu doped Ni alloy. The GSFEs and elastic constants show a decrease upon Cu doping in agreement with the trends in theoretical and experimental results for Ni-rich alloy of Ni-Cu. The Rice criteria [1] analysis showed that adding Cu to Ni reduces the ductility of Ni which may lead to an increase in the strength of alloy compared to pure Cu and Ni.
Investigating how different ingredients are combined in popular dishes is crucial to reveal the fundamental principles behind the formation of food preferences. Here, we use data from food repositories and network ana...
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Flow in fractured porous media occurs in the earth’s subsurface, in biological tissues, and in man-made materials. Fractures have a dominating influence on flow processes, and the last decade has seen an extensive de...
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