Qiuxiang LIU
材料科学技术（英文）
A thermodynamic approach at the nanometer scale was performed for the heterogeneous nucleation inside nanocavity, and an analytical expression of the critical energy of nucleation was evaluated considering a rough ball nucleus nucleating inside nanocavity. Compared with the case of the nucleation locating on planar or convex substrate, the critical energy of nucleation inside the concave substrate is the smallest. Based on the thermodynamic and kinetic analyses, at low supersaturation, the smaller the curvature radius of cavity and/or the smaller the contact angle, the smaller the critical energy of nucleation, and the larger the nucleation rate. At high supersaturation, the nucleation rate increases with increasing the contact angle and/or increasing the curvature radius of cavity. In this way, at the low supersaturation, the heterogeneous nucleation rate is larger than the homogeneous one, as the nucleation rate is mainly determined by the heterogeneous nucleation. At the high supersaturation, the heterogeneous nucleation rate is smaller than the homogeneous one, as the nucleation rate is mainly determined by the homogeneous nucleation.
关键词:
Heterogeneous nucleation
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Qiuxiang LIU
,
Yuanming WANG
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Qibin YANG
,
Xiaohong YAN
材料科学技术（英文）
Based on a definitely integral formula, an expression of calculating atomic potential distribution function U(r) in a unit cell is derived as follows: Making use of this expression to calculate the phase grating in high resolution image simulation can greatly reduce the calculating time. In this paper, the derivation of the expression is introduced, and then the computer routine is explained in details. Finally the potential projection map of Mg44Rh7 along [001] direction is shown as an illustration. All operations are carried out in real space, so we call the calculation method as the real space method.
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