Application of the cBΩ model to the calculation of diffusion parameters of Si in silicates

Abstract

Silicon diffusion in major mantle minerals plays an important role in understanding a number of physical and chemical processes in the Earth's interior. Inspection of existing experimental data reveals linear compensation law between the preexponential factors and the activation energies for Si diffusion in various minerals by focusing on those of geophysical interest. On the basis of the observed compensation relationship, here we propose a thermodynamic model, the so-called cBX model that interconnects point defect parameters with the bulk properties to reproduce the Si self-diffusion coefficients in different rockforming minerals. When the uncertainties are considered, the predicted results show that the temperature and pressure dependences of self-diffusion coefficients concur with existing experimental data and theoretical calculations in most cases.

Diffusion and Dopant Activation in Germanium: Insights from Recent Experimental and Theoretical Results

“…The defect engineering strategies presented here should inspire further experimental work in these systems. Finally, thermodynamic models such as the cBΩ model by Varotsos and Alexopoulos [128,129] can be employed in synergy with experimental and computational methods to study the defect process of electronic materials such as Ge [128][129][130][131][132][133][134][135][136][137][138][139][140][141][142][143].…”

Self-Diffusion in Perovskite and Perovskite Related Oxides: Insights from Modelling

“…Finally, it should be stressed that the use of thermodynamic models (for example the cBΩ model) can be used to gain further insights from the experimental and computational modelling methods as it was demonstrated for other systems in previous work [97][98][99][100][101][102][103][104][105][106][107][108][109][110][111][112][113].…”

Toward Defect Engineering Strategies to Optimize Energy and Electronic Materials

“…Finally, it should be considered that experimental and computational techniques can be used in conjunction with established thermodynamic models, such as the cBΩ model by Varotsos and Alexopoulos, to study defect processes to design advanced energy and electronic materials [103][104][105][106][107][108][109][110][111]. In the cBΩ model, the defect Gibbs energy is assumed to be proportional to the isothermal bulk modulus (B) and the mean volume per atom (Ω).…”