Calculation of self-diffusion coefficients in diamond

Abstract

In the light of recently reported pressure-volume-temperature relationships in diamond, we show that the self-diffusion coefficient of diamond as a function of temperature and pressure can be satisfactory reproduced in terms of the bulk elastic and expansivity data by means of a thermodynamical model that interconnects the parameters of point defects to the bulk properties. Our calculated self-diffusion coefficients are in good agreement with the experimental ones when the uncertainties are taken into account.

Gold and silver diffusion in germanium: a thermodynamic approach

“…As the single experimental measurement method may lead to errors other ways have been previously used to calculate c act including the compensation law and the ''mean value'' method [21,24,26,51,52].…”

“…In previous studies [21][22][23][24][25][26][27][28][29][30][31] the cBX model was used to investigate the point defect processes in a wide range of crystalline materials, but was not employed to describe Au and Ag diffusion processes in Ge. In the present study we use the cBX to model Au and Ag diffusion in Ge by using isothermal bulk modulus and the mean volume per atom in a wide temperature range (827-1176 K).…”

Thermodynamic estimation the compressibility of ferropericlase under high pressure

“…This model has been successfully applied to calculate point-defect processes as well as self-diffusion and hetero-diffusion parameters within a wide range of materials, [18][19][20][21][22][23][24][25][26] and in various minerals with geophysical applications. [27][28][29][30][31][32][33][34][35][36][37][38][39][40][41] When this relation is differentiated with respect to pressure…”

Germanium diffusion in aluminium: connection between point defect parameters with bulk properties

“…The Varotsos and Alexopoulos [11][12][13] cBΩ model proposed that g i is proportional to the isothermal bulk modulus B and the mean volume per atom Ω through a constant c. The cBΩ model is valuable as it can lead to the calculation of numerous defect parameters provided there is some experimental input incorporating bulk properties. It has been previously employed to describe the diffusion and point defect processes in numerous systems including metals, semiconductors and oxides [14][15][16][17][18][19]. In particular the cBΩ model succesfully described point defect processes in systems including alkali and silver halides, PbF2, ZnO, diamond, LiH, silicon (Si) olivine, and AgI [11][12][13][14][15][16][17][18][19][20][21].…”

“…It has been previously employed to describe the diffusion and point defect processes in numerous systems including metals, semiconductors and oxides [14][15][16][17][18][19]. In particular the cBΩ model succesfully described point defect processes in systems including alkali and silver halides, PbF2, ZnO, diamond, LiH, silicon (Si) olivine, and AgI [11][12][13][14][15][16][17][18][19][20][21]. An example of recent systematic work is the application of the cBΩ model to investigate the diffusion processes in germanium (Ge) [22][23][24] with the calculated diffusivities being in excellent agreement with experiment [25][26][27][28][29].…”