Atomic structure of the {Sigma}5 (310)/[001] symmetric tilt grain boundary in molybdenum
Atomistic simulations offer an important route towards understanding and modeling materials behavior. Incorporating the essential physics into the models of interatomic interactions is increasingly difficult as materials with more complex electronic structures than f.c.c. transition metals are addressed. For b.c.c. metals, interatomic potentials have been developed that incorporate angularly dependent interactions to accommodate the physics of partially filled d-bands. A good test of these new models is to predict the structure of crystal defects and compare them with experimentally observed defect structures. To that end, the {Sigma}5 (310)/[001] symmetric tilt grain boundary in Mo has been fabricated and characterized by HREM. The experimentally observed structure is found to agree with predictions based on atomistic simulations using angular-force interatomic potentials developed from model generalized pseudopotential theory (MGPT), but disagrees with predictions based on radial-force potentials, such as those obtained from the Finnis-Sinclair method or the embedded atom method (EAM).
- Research Organization:
- Lawrence Livermore National Lab., CA (US)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 20005374
- Journal Information:
- Acta Materialia, Vol. 47, Issue 15-16; Conference: Materials Science and Mechanics of Interfaces, La Jolla, CA (US), 10/25/1998--10/30/1998; Other Information: PBD: 12 Nov 1999; ISSN 1359-6454
- Country of Publication:
- United States
- Language:
- English
Similar Records
Atomic structure of the (310) twin in niobium: Theoretical predictions and comparison with experimental observation
Hrem Investigation of the Structure of the Σ5(310)/[001] Symmetric Tilt Grain Boundary In Nb.*