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采用基于刚性离子势的分子动力学模拟方法初步计算了UO2晶体中(100), (110)和(111) 3种低密勒指数晶面在300–1500 K范围内的表面能大小. 结果表明, 3种晶面的表面能大小随温度的升高而降低, 与实验结果趋势一致; 原子排列最紧密的(111)晶面具有最低的表面能, 3种晶面的表面能大小从高到低依次为(100), (110)和(111)晶面; 达到平衡状态下的表面层原子相对于体内原子层在表面的法线方向上发生了明显的压缩并且表面层原子的对称性也降低了, 表面原子的弛豫效应一直影响到了第5层. 计算研究结果将有助于深入认识UO2燃料中裂变气体气泡的聚集长大以及燃料的辐照肿胀开裂行为.
[1] Hall R O A, Mortimer M J, Mortimer D A 1987 J. Nucl. Mater. 148 237
[2] Skomurski F N, Ewing R C, Rohl A L 2006 Am. Mineralogist 91 1761
[3] Evarestov R, Bandura A, Blokhin E 2009 Acta Materialia 57 600
[4] Boyarchenkov A S, Potashnikov S I, Nekrasov K 2012 J. Nucl. Mater. 421 1
[5] Morelon N D, Ghaleb D, Delaye J M 2003 Phil. Mag. 83 1533
[6] Plimpton S J 1995 J. Comp. Phys. 117 1
[7] Hoover W G 1985 Phys. Rev. A 31 1695
[8] Tian X F, Long C S, Zhu Z H 2010 Chin. Phys. B 19 057102
[9] Abramowski M, Grimes R W, Owens S 1999 J. Nucl. Mater. 275 12
[10] Tasker P W 1979 Sur. Sci. 87 315
[11] Eberhart J G 1968 J. Nucl. Mater. 25 103
[12] Spino J, Rest J, Goll W 2005 J. Nucl. Mater. 346 131
[13] Xiao H X, Long C S 2011 Nuclear Power Engineering 32 91 (in Chinese) [肖红星, 龙冲生 2011 核动力工程 32 91]
[14] Noirot J, Desgranges L, Lamontagne J 2008 J. Nucl. Mater. 372 318
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[1] Hall R O A, Mortimer M J, Mortimer D A 1987 J. Nucl. Mater. 148 237
[2] Skomurski F N, Ewing R C, Rohl A L 2006 Am. Mineralogist 91 1761
[3] Evarestov R, Bandura A, Blokhin E 2009 Acta Materialia 57 600
[4] Boyarchenkov A S, Potashnikov S I, Nekrasov K 2012 J. Nucl. Mater. 421 1
[5] Morelon N D, Ghaleb D, Delaye J M 2003 Phil. Mag. 83 1533
[6] Plimpton S J 1995 J. Comp. Phys. 117 1
[7] Hoover W G 1985 Phys. Rev. A 31 1695
[8] Tian X F, Long C S, Zhu Z H 2010 Chin. Phys. B 19 057102
[9] Abramowski M, Grimes R W, Owens S 1999 J. Nucl. Mater. 275 12
[10] Tasker P W 1979 Sur. Sci. 87 315
[11] Eberhart J G 1968 J. Nucl. Mater. 25 103
[12] Spino J, Rest J, Goll W 2005 J. Nucl. Mater. 346 131
[13] Xiao H X, Long C S 2011 Nuclear Power Engineering 32 91 (in Chinese) [肖红星, 龙冲生 2011 核动力工程 32 91]
[14] Noirot J, Desgranges L, Lamontagne J 2008 J. Nucl. Mater. 372 318
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