Elastic constants of silicon materials calculated as a function of temperature using a parametrization of the second-generation reactive empirical bond-order potential
Elastic constants of silicon materials calculated as a function of temperature using a parametrization of the second-generation reactive empirical bond-order potential
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DOI：
10.1103/physrevb.77.115209
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发表时间：
2008-03
影响因子：
3.7
通讯作者：
J. Schall;G. Gao;J. Harrison
中科院分区：
文献类型：
--
作者：
J. Schall;G. Gao;J. Harrison
Brenner, Shenderova, Harrison, Stuart， Ni和Sinnott J. Phys提出了基于第二代反应经验键序REBO形式的硅参数化方法。:提供者。物质14,783 2002。因为它与Brenner的第二代REBO具有相同的解析形式，这个新的势向单一势迈出了一步，它可以模拟含有C、Si和H的许多原子系统，在这些系统中，键断裂和键形成是重要的。Brenner 's REBO势的广泛应用，它对金刚石的零开尔文弹性常数和弹性常数的温度依赖性的建模能力，以及许多原子类型参数的存在是获得Si参数化的激励因素。虽然Si-C-H经典键序势确实存在，但它们是基于Brenner的原始形式。通过对大量晶体硅结构的结构和稳定性、点缺陷的松弛能、硅表面的能、附着原子对表面能的影响以及液态硅和非晶硅结构的研究，验证了这一新的参数化方法。最后，计算了金刚石立方和非晶硅在0 ~ 1100k之间的弹性常数，并与先前发表的电势计算值进行了比较。
A parametrization for silicon is presented that is based on the second-generation reactive empirical bondorder REBO formalism Brenner, Shenderova, Harrison, Stuart, Ni, and Sinnott J. Phys.: Condens. Matter 14, 783 2002 . Because it shares the same analytic form as Brenner’s second-generation REBO, this new potential is a step toward a single potential that can model many atom systems that contain C, Si, and H, where bond breaking and bond making are important. The widespread use of Brenner’s REBO potential, its ability to model both zero-Kelvin elastic constants of diamond and the temperature dependence of the elastic constants, and the existence of parameters for many atom types were the motivating factors for obtaining this parametrization for Si. While Si-C-H classical bond-order potentials do exist, they are based on Brenner’s original formalism. This new parametrization is validated by examining the structure and stability of a large number of crystalline silicon structures, by examining the relaxation energies of point defects, the energies of silicon surfaces, the effects of adatoms on surface energies, and the structures of both liquid silicon and amorphous silicon. Finally, the elastic constants of diamond-cubic and amorphous silicon between 0 and 1100 K are calculated with this new parametrization and compared to values calculated using a previously published potential.