Development and Implementation of Recursive Coarse-Grained Particle Method for Meso-Scale Simulation
Development and Implementation of Recursive Coarse-Grained Particle Method for Meso-Scale Simulation
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用于细观尺度模拟的递归粗粒粒子方法的开发和实现
DOI：
10.2320/matertrans.mb200813
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发表时间：
2008
影响因子：
1.2
通讯作者：
S. Ogata
中科院分区：
文献类型：
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作者：
R. Kobayashi;Takahide Nakamura;S. Ogata
已经提出了一种粗粒化方法[R.E.Rudd和J.Q.Broughton：phys]。Rev.B 58(1998)R5893-R5896]，其中粒子间的相互作用是通过在调和近似下对原子哈密顿量的配分函数进行粗粒化来获得的。虽然该方法具有自然结合原子声子等吸引人的特点，但最初的公式将其应用于无表面的小周期系统。在本文中，我们对方法进行了如下改进：(I)我们引入了一个递归粗粒化过程来克服尺寸限制问题；(Ii)我们重写了平移和旋转不变形式的形变能，使其适用于宏观变形系统；(Iii)我们将公式推广到多组分系统；(Iv)我们考虑了原子系统的热膨胀和软化。对代码实现的要点进行了说明。将该方法成功地应用于亚微米级纳米棒的二维和三维变形，表明该方法为细观、三维逼真系统的动力学模拟做好了准备。
A coarse-graining method has been proposed [R. E. Rudd and J. Q. Broughton: Phys. Rev. B 58 (1998) R5893-R5896] for a crystalline system of atoms, in which the inter-particle interaction is obtained through coarse-graining of the partition function of the atomic Hamiltonian in the harmonic approximation. Though the method has attractive features such as its natural incorporation of atomistic phonons, the original formulation limits its application to small periodic systems without surfaces. In this paper, we improve the method as follows: (i) we introduce a recursive coarse-graining procedure to overcome the size limitation problem, (ii) we rewrite the deformation energy in both translation and rotation invariant form to make it applicable to macroscopically deformed systems, (iii) we extend the formulation for multi-component systems, and (iv) we incorporate the thermal expansion and softening of the atomistic systems. The essentials in the code implementation are explained. The method is successfully applied to deforming nanorods of sub-micron size in both two and three dimensions, to show that it is ready for dynamics simulation of meso-scale, three-dimensional realistic systems.
密度泛函理论与经典分子动力学混合的缓冲簇方法：应用于纳米结构硅上 H2O 的应力依赖性反应
DOI：
--
发表时间：
2005
期刊：
Phys. Rev. B. 72
影响因子：
--
作者：
林朋美;寺嶋浩介;K.Ishii;Shuji Ogata 他
通讯作者：
Shuji Ogata 他