【摘要】 本文在Tiwari and Patil(Scripta Metallurgica,1975,9:833)计算空位形成能的模型基础上,研究了纳米结构金属的空位形成能计算方法,通过引入形状因子,并考虑晶粒尺寸效应,计算了面心立方(fcc)、体心立方(bcc)和密排六方(hcp)结构纳米金属的空位形成能.结果表明,纳米结构金属的空位形成能随着晶粒尺寸的减小而下降;晶粒尺寸不变时,空位形成能随着晶粒形状因子的增大呈线性下降趋势.更多还原

【Abstract】 Based on the model of calculation vacancy formation energy proposed by Tiwari and Patil(Scripta Metallurgica,1975,9:833),we studied the calculation method of vacancy formation energy for nanostructure metals by introducing figure factor and considering grain size effect,we also calculated the vacancy formation energy of typical nanostructure metals,such as fcc,bcc and hcp metals.The results show that the vacancy formation energy of nanostructure metals decreases with the reducing the grain size and the vacancy formation energy decreases linearly with increasing the figure factor.更多还原