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嵌入原子法计算金属钚中点缺陷的能量

敖冰云 汪小琳 陈丕恒 史鹏 胡望宇 杨剑瑜

嵌入原子法计算金属钚中点缺陷的能量

敖冰云, 汪小琳, 陈丕恒, 史鹏, 胡望宇, 杨剑瑜

Energy calculation of point defects in plutonium by embedded atom method

Hu Wang-Yu, Yang Jian-Yu, Ao Bing-Yun, Wang Xiao-Lin, Chen Pi-Heng, Shi Peng
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导出引用
  • 钚因放射性衰变而出现老化效应.钚中点缺陷的性质和行为是理解钚老化效应的一个基础和前提.运用分子动力学模拟技术,计算了金属钚中点缺陷和点缺陷团簇的形成能和结合能.其中钚-钚、钚-氦和氦-氦相互作用势分别采用嵌入原子多体势、Morse对势和Lennard-Jones对势.计算结果表明,单个自间隙原子易以〈100〉哑铃状形态存在;间隙氦原子在理想晶格的八面体间隙位置相对较为稳定;氦原子与空位的结合能较大,在钚的自辐照过程中两者易于结合并形成氦-空位团簇;氦-空位团簇的形成能随氦原子数的增加而增大,当氦与空位的数
    Plutonium is vulnerable to aging due to α radioactive decay. The properties and behaviors of point defects in plutonium are the basis for understanding plutonium aging. We have employed a molecular dynamics technique to calculate the formation energy and binding energy of point defects and small helium-vacancy clusters in plutonium, using embedded atom method, Morse pair potential and the Lennard-Jones pair potential for describing the interactions of Pu-Pu, Pu-He and He-He, respectively. A single self-interstitial atom’s steady configuration is 〈100〉 dumb-bell. An interstitial helium atom at octahedral site is more stable than that at tetrahedral site. As a result of high binding energy of an interstitial helium atom to a vacancy, helium atoms can combine with vacancies to form helium-vacancy cluster during the process of self-radiation. The formation energy of helium-vacancy cluster increases with the increasing number of helium atoms. When the number of helium atoms equals to the number of vacancy, the helium-vacancy cluster is rather stable. Both substitutional and interstitial helium atoms are trapped at the grain boundary (GB). The binding energy of the self-interstitial atom at GB core is higher than that of helium atom and vacancy.
      PACS:
    • 基金项目: 国家自然科学基金(批准号:20801007)资助的课题.
    [1]

    Cooper N G 2000 Challenges in Plutonium Science, Los Alamos Science 26, Los Alamos National Laboratory

    [2]

    Albers R C 2001 Nature 410 759

    [3]

    Savrasov S Y, Kotliar G, Abrahams E 2001 Nature 410 793

    [4]

    Dai X, Savrasov S Y, Kotliar G, Migliori A, Ledbetter H, Abrahams E 2003 Science 300 953

    [5]

    Moore K T, Sderlind P, Schwartz A J, Laughlin D E 2006 Phys. Rev. Lett. 96 206402

    [6]

    Petit L, Svane A, Szotek Z, Temmerman W M 2003 Science 301 498

    [7]

    Luo W H, Meng D Q, Li G, Chen H C 2008 Acta Phys. Sin. 57 160 (in Chinese) [罗文华、蒙大桥、李 赣、陈虎翅 2008 57 160]

    [8]

    Valone S M, Baskes M I, Martin R L 2006 Phys. Rev. B 73 214209

    [9]

    Valone S M, Baskes M I 2007 J. Comput. Aided Mater. Des. 14 357

    [10]

    Chung B W, Thompson S R, Woods C H, Hopkins D J, Gourdin W H, Ebbinghaus B B 2006 J. Nucl. Mater. 355 142

    [11]

    Trinkaus H, Singh B N 2003 J. Nucl. Mater. 323 229

    [12]

    Yang L, Zu X T, Xiao H Y, Yang S Z, Liu K Z, Gao F 2005 Acta Phys. Sin. 54 4857 (in Chinese) [杨 莉、祖小涛、肖海 燕、杨树政、刘柯钊、Fei Gao 2005 54 4857] 〖13] Xie Z, Hou Q, Wang J, Sun T Y, Long X G, Luo S Z 2008 Acta Phys. Sin. 57 5159 (in Chinese) [谢 朝、侯 氢、汪 俊、孙铁英、龙兴贵、罗顺忠 2008 57 5159]

    [13]

    Wang H Y, Zhu W J, Song Z F, Liu S J, Chen X R, He H L 2008 Acta Phys. Sin. 57 3703 (in Chinese) [王海燕、祝文军、宋振飞、刘绍军、陈向荣、贺红亮 2008 57 3703]

    [14]

    Chen M, Wang J, Hou Q 2009 Acta Phys. Sin. 58 1149 (in Chinese) [陈 敏、汪 俊、侯 氢 2009 58 1149]

    [15]

    Chen P H, Shen L, Ao B Y, Li R, Li J 2009 Acta Phys. Sin. 58 2605 (in Chinese) [陈丕恒、申 亮、敖冰云、李 嵘、李 炬 2009 58 2605]

    [16]

    Ao B Y, Wang X L, Hu W Y, Yang J Y, Xia J X 2007 J. Alloys Comp. 444-445 300

    [17]

    Refson K 2000 Comput. Phys. Commun. 126 310

    [18]

    Morishita K, Sugano R, Wirth B D 2003 J. Nucl. Mater. 323 243

    [19]

    Ao B Y, Yang J Y, Wang X L, Hu W Y 2006 J. Nucl. Mater. 350 83

    [20]

    Baskes M I, Vitek V 1985 Metall. Trans. A 16 1625

    [21]

    Suzuki A, Mishin Y 2003 Interface Sci. 11 425

    [22]

    Robinson M T 1994 J. Nucl. Mater. 216 1

  • [1]

    Cooper N G 2000 Challenges in Plutonium Science, Los Alamos Science 26, Los Alamos National Laboratory

    [2]

    Albers R C 2001 Nature 410 759

    [3]

    Savrasov S Y, Kotliar G, Abrahams E 2001 Nature 410 793

    [4]

    Dai X, Savrasov S Y, Kotliar G, Migliori A, Ledbetter H, Abrahams E 2003 Science 300 953

    [5]

    Moore K T, Sderlind P, Schwartz A J, Laughlin D E 2006 Phys. Rev. Lett. 96 206402

    [6]

    Petit L, Svane A, Szotek Z, Temmerman W M 2003 Science 301 498

    [7]

    Luo W H, Meng D Q, Li G, Chen H C 2008 Acta Phys. Sin. 57 160 (in Chinese) [罗文华、蒙大桥、李 赣、陈虎翅 2008 57 160]

    [8]

    Valone S M, Baskes M I, Martin R L 2006 Phys. Rev. B 73 214209

    [9]

    Valone S M, Baskes M I 2007 J. Comput. Aided Mater. Des. 14 357

    [10]

    Chung B W, Thompson S R, Woods C H, Hopkins D J, Gourdin W H, Ebbinghaus B B 2006 J. Nucl. Mater. 355 142

    [11]

    Trinkaus H, Singh B N 2003 J. Nucl. Mater. 323 229

    [12]

    Yang L, Zu X T, Xiao H Y, Yang S Z, Liu K Z, Gao F 2005 Acta Phys. Sin. 54 4857 (in Chinese) [杨 莉、祖小涛、肖海 燕、杨树政、刘柯钊、Fei Gao 2005 54 4857] 〖13] Xie Z, Hou Q, Wang J, Sun T Y, Long X G, Luo S Z 2008 Acta Phys. Sin. 57 5159 (in Chinese) [谢 朝、侯 氢、汪 俊、孙铁英、龙兴贵、罗顺忠 2008 57 5159]

    [13]

    Wang H Y, Zhu W J, Song Z F, Liu S J, Chen X R, He H L 2008 Acta Phys. Sin. 57 3703 (in Chinese) [王海燕、祝文军、宋振飞、刘绍军、陈向荣、贺红亮 2008 57 3703]

    [14]

    Chen M, Wang J, Hou Q 2009 Acta Phys. Sin. 58 1149 (in Chinese) [陈 敏、汪 俊、侯 氢 2009 58 1149]

    [15]

    Chen P H, Shen L, Ao B Y, Li R, Li J 2009 Acta Phys. Sin. 58 2605 (in Chinese) [陈丕恒、申 亮、敖冰云、李 嵘、李 炬 2009 58 2605]

    [16]

    Ao B Y, Wang X L, Hu W Y, Yang J Y, Xia J X 2007 J. Alloys Comp. 444-445 300

    [17]

    Refson K 2000 Comput. Phys. Commun. 126 310

    [18]

    Morishita K, Sugano R, Wirth B D 2003 J. Nucl. Mater. 323 243

    [19]

    Ao B Y, Yang J Y, Wang X L, Hu W Y 2006 J. Nucl. Mater. 350 83

    [20]

    Baskes M I, Vitek V 1985 Metall. Trans. A 16 1625

    [21]

    Suzuki A, Mishin Y 2003 Interface Sci. 11 425

    [22]

    Robinson M T 1994 J. Nucl. Mater. 216 1

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出版历程
  • 收稿日期:  2009-06-23
  • 修回日期:  2009-10-09
  • 刊出日期:  2010-07-15

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