Name
Abstract | ||
|---|---|---|
This work presents an improved version of the Green's function molecular dynamics method (Kong et al., 2009; Campañá and Müser, 2004 [1,2]), which enables one to study the elastic response of a three-dimensional solid to an external stress field by taking into consideration only atoms near the surface. In the previous implementation, the effective elastic coefficients measured at the Γ-point were altered to reduce finite size effects: their eigenvalues corresponding to the acoustic modes were set to zero. This scheme was found to work well for simple Bravais lattices as long as only atoms within the last layer were treated as Green's function atoms. However, it failed to function as expected in all other cases. It turns out that a violation of the acoustic sum rule for the effective elastic coefficients at Γ (Kong, 2010 [3]) was responsible for this behavior. In the new version, the acoustic sum rule is enforced by adopting an iterative procedure, which is found to be physically more meaningful than the previous one. In addition, the new algorithm allows one to treat lattices with bases and the Green's function slab is no longer confined to one layer. |
Year | DOI | Venue |
|---|---|---|
2011 | 10.1016/j.cpc.2010.10.006 | Computer Physics Communications |
Keywords | Field | DocType |
Elastic stiffness coefficients,Elastic Green's function,Molecular dynamics simulation,Acoustic sum rule | Sum rule in quantum mechanics,Stress field,Mathematical optimization,Green's function,Bravais lattice,Lattice (order),Mathematical analysis,Atom,Molecular dynamics,Mathematics,Eigenvalues and eigenvectors | Journal |
Volume | Issue | ISSN |
182 | 2 | 0010-4655 |
Citations | PageRank | References |
0 | 0.34 | 2 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Ling Ti Kong | 1 | 3 | 1.48 |
| Colin Denniston | 2 | 4 | 2.97 |
| Martin H. Müser | 3 | 3 | 2.15 |