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Meeting 2027 TMS Annual Meeting & Exhibition
Symposium Algorithms Development in Materials Science and Engineering
Presentation Title DD2MD: An Exact Geometric Algorithm for Seeding Molecular Dynamics with Prescribed Dislocation Microstructures
Author(s) Nikhil Chandra Admal, Giacomo Po
On-Site Speaker (Planned) Nikhil Chandra Admal
Abstract Scope Atomistic simulations of crystal plasticity must begin from a configuration that contains a prescribed set of dislocations, and building one is deceptively hard. A dislocation is a topological defect: often the lattice must gain or lose atoms in precisely the right places for the intended dislocations to exist. The problem sharpens where loop surfaces intersect and at large deformation, where linear-elastic solutions break down. We present an algorithm that takes an arbitrary network of dislocation loops and produces the atomistic configuration, inserting and deleting atoms as the dislocation content requires. The algorithm is rooted in large-deformation crystal plasticity. Correctness is checked independently: Dislocation Extraction Analysis (DXA) must recover the input dislocations exactly, leaving no defects but the dislocation lines and stacking faults themselves. It has been applied to BCC and FCC — single loops, intersecting pairs and triple dislocations, and fully periodic cells, including partial dislocations and stacking-fault tetrahedra.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Modeling and Simulation, Mechanical Properties

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