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ReaxFF反应力场在金属铝中的适用性
作者:
作者单位:

上海大学材料研究所,上海大学材料研究所

作者简介:

宋文雄(1986-),男,硕士研究生,主要从事亚稳态分子间复合物(MICs)的研究。e-mail: songwx@shu.edu.cn 

通讯作者:

赵世金(1972-),男,教授,主要从事纳米含能材料与生物材料,核材料,金属合金等研究。e-mail: shijin.zhao@shu.edu.cn

基金项目:

上海市教委科技创新重点项目(批准号:10ZZ62); 上海市科委项目(0,0PJ1403900); 曙光计划项目(09SG36)


Applicability of ReaxFF Potential in Aluminum
Author:
Affiliation:

Institute of Materials Science,Shanghai University,Institute of Materials Science,Shanghai University

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    摘要:

    为了研究基于键级的反应力场(ReaxFF)对金属体系的适用性,采用ReaxFF势计算单质铝的多种物理性能,并与嵌入原子势(EAM)计算值、第一性原理(DFT)计算值、实验值对比。结果表明,在描述体系能量和弹性系数方面,DFT与EAM两种方法得到的结果与实验值吻合非常好,ReaxFF整体吻合较好。DFT、EAM、ReaxFF三种方法能很好地区分金属铝面心(fcc)、体心(bcc)、简单立方(sc)三种结构。ReaxFF计算fcc的结合能为4.0248 eV,实验值为4.05 eV; ReaxFF计算空位形成能Ev=1.136 eV稍微偏大,实验值为0.68 eV; ReaxFF得到的弹性系数与实验值差别较大; ReaxFF不能正确预测柯西压力PCauchy=(C12-C44)/2≈0,一般情况下柯西压力并不为零。因此,ReaxFF势对亚稳态分子间复合物(MICs)体系在能量释放和传播方面的研究能得到较好的结果,对弹性性能描述欠缺。 

    Abstract:

    In order to evaluate the applicability of ReaxFF in Aluminum, some physical properties about aluminum were calculated by reaction force field (ReaxFF), and compared with embedded atom method (EAM), DFT and the experimental value. The result is that the energy and the elastic constant calculated by ab initio and EAM methods are in accord with the experimental well, and ReaxFF values are reasonable. DFT, EAM, and ReaxFF methods could distinguish the face center cubic (fcc), body center cubic (bcc) and simple cubic (sc) structures well. ReaxFF obtains the fcc-Al cohesive energy, Ev=4.0248 eV, while the experimental is 4.05 eV. ReaxFF calculates the vacancy formation energy, 1.136 eV, while the experimental is 0.68 eV. ReaxFF calculates the elastic coefficients not well; ReaxFF predicts the Cauchy pressure, approximate zero, which it always nonzero. Thereby, the energy released and propagation velocity could be researched by ReaxFF well, but it is not good to describe elastic properties. 

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引用本文

宋文雄,赵世金. ReaxFF反应力场在金属铝中的适用性[J].含能材料, 2012, 20(5):571-574. DOI:10.3969/j. issn.1006-9941.2012.05.011.
SONG Wen-xiong, ZHAO Shi-jin . Applicability of ReaxFF Potential in Aluminum[J]. Chinese Journal of Energetic Materials, 2012, 20(5):571-574. DOI:10.3969/j. issn.1006-9941.2012.05.011.

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  • 收稿日期: 2012-03-21
  • 最后修改日期: 2012-04-08
  • 录用日期: 2012-04-17
  • 在线发布日期: 2012-09-26
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