Diffusion Fundamentals (E-Journal)
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Thermodynamic activation energy for self-diffusion and order-order relaxation in intermetallic compounds: atomistic model and Monte Carlo simulations
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Diffusion Influencing on Competition between the Volume Solution and the Surface Segregation of Solved Elements in α-Fe
Get PDFPrecipitation and dissolution in melt-grown GaSe crystals doped with sulfur or rare-earth metals
Get PDFAtomic mechanisms and characteristics of diffusion, sorption and intercalation of hydrogen in nanographite and graphene structures
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Vacancy formation energy of simple metals using reliable model and ab initio pseudopotentials
Get PDFWe present a self-consistent calculation of the mono vacancy formation energy for seven simple metals Li, Na, K, Rb, Cs (all bcc), Al (fcc) and Mg (hcp) using both model and ab initio pseudopotential used in earlier unified studies. The local model pseudopotential calculations show small variations with respect to different exchange-correlation functions and the results are in fair agreement with other similar calculations and the available experimental data. The comparisons show that reliable model (pseudo) potential for simple metals can indeed be obtained for explaining a host of properties. Also, considering the importance of third order term in ab initio calculations, the results of our second order calculation appear fairly reasonable and are comparable with other first principle calculations. The perturbation series being an oscillating one, we hope to improve the calculational results using suitable series convergence acceleration method in the next part of our study
