Greens function atomistic simulation

Previously, the flexible GFBC method of Rao et al. [51,52] for dynamically updating the boundary conditions used in atomistic simulations was implemented for MGPT potentials and applied to study Ta dislocation properties at ambient 

Dislocations and Plasticity in bcc Transition Metals at High Pressure 

To take advantage of the scalable architectures of modern state-of-the-art computer platforms, a mapping algorithm was also developed for massively parallel 

DD simulation methods provide a numerical tool to directly connect the physics of individual dislocations to the strength properties of a crystaUine material. These methods simulate explicitly the motion, multipUcation, and interaction of collective dislocation lines in response to an appUed load. A number of DD simulation 

---

A, 77,231 (1998). Green s Function Boundary Conditions in Two-Dimensional and Three-Dimensional Atomistic Simulations of Dislocations. 

Fig. 2. Schematic representation of the domain decomposition scheme used to implement flexible Green s function boundary conditions in our GFBC/MGPT atomistic simulation code for dislocation calculations, (a) The three main computational regions separated into a layered

---