Tilt Boundaries In BCC Metals:Comparison of Results Using Different Interatomic Interactions

1990 ◽  
Vol 209 ◽  
Author(s):  
S. M. Foiles ◽  
M. S. Daw ◽  
R. B. Phillips
Keyword(s):  
Transition Metals ◽  
Atomic Structure ◽  
Embedded Atom Method ◽  
Pseudopotential Theory ◽  
Embedded Atom ◽  
Tilt Boundaries

ABSTRACTTwo classes of interatomic interactions, the embedded atom method and the model generalized pseudopotential theory are used to calculate the structure of tilt boundaries in bcc metals.These interactions differ in the inclusion of explicitlyangular dependent interactions. The results show that these different models of the interactions can lead to qualitatively different predictions for the atomic structure of the boundary. The applicability of the embedded atom method to bcc transition metals is also discussed.

Effects of Hydrogen on the Fracture Properties of Σ9 and Σ11 Tilt Boundaries in Nickel

1992 ◽  
Vol 278 ◽  
Author(s):  
J.E. Angelo ◽  
W.W. Gerberich ◽  
N.R. Moody ◽  
S.M. Foiles
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Fracture Stress ◽  
Equilibrium Distribution ◽  
Embedded Atom Method ◽  
Far Field ◽  
Fracture Properties ◽  
Embedded Atom ◽  
Tilt Boundaries ◽  
Dynamics Simulations

AbstractIn this study, the Embedded Atom Method is combined with Monte Carlo and molecular dynamics simulations to study the fracture properties of Σ9 and Σ11 tilt boundaries in nickel. The Monte Carlo simulations are used to simulate the exposure of the bicrystal to a hydrogen environment at 300° C. These simulations establish the equilibrium distribution of hydrogen at the boundaries as a function of far-field concentration. The effect of the hydrogen on the fracture process is then studied with molecular dynamics. It will be shown that the fracture stress of the Σ9 boundary is affected over a wider range of far-field concentrations than the Σ11 boundary, although the Σ11 boundary shows that catastrophic failure occurs when the sample is charged beyond a certain far-field concentration.

Development of a modified embedded atom method for bcc transition metals

2003 ◽  
Vol 15 (50) ◽  
pp. 8917-8926 ◽  
Author(s):  
Xiaoying Yuan ◽  
Kunio Takahashi ◽  
Yifang Ouyang ◽  
Tadao Onzawa
Keyword(s):  
Transition Metals ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

Lattice inversion modified embedded atom method for bcc transition metals

2015 ◽  
Vol 98 ◽  
pp. 417-423 ◽  
Author(s):  
Xianbao Duan ◽  
Bing Zhou ◽  
Yanwei Wen ◽  
Rong Chen ◽  
Huamin Zhou ◽  
...  
Keyword(s):  
Transition Metals ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

Atomic Structure of the (310) Twin in Niobium: Theoretical Predictions and Comparison with Experimental Observation

1992 ◽  
Vol 295 ◽  
Author(s):  
Geoffrey H. Campbell ◽  
S. M. Foiles ◽  
M. Rühle ◽  
W. E. King
Keyword(s):  
High Resolution ◽  
Grain Boundary ◽  
Atomic Structure ◽  
Mirror Symmetry ◽  
Interatomic Potentials ◽  
Pseudopotential Theory ◽  
Embedded Atom ◽  
Transmission Electron ◽  
Theoretical Predictions ◽  
Model Structures

AbstractHigh - resolution transmission electron microscopy (HREM) has been used to characterize the atomic structure of the symmetric 36.9° tilt grain boundary with [001] tilt axes forming a twin about (310) in Nb. The projected structure was imaged along two different directions in the plane of the boundary and was compared to model structures through high - resolution image simulation. The atomic structure of this Σ5 boundary was predicted with atomistic simulations using interatomic potentials derived from the Embedded Atom Method (EAM), Finnis-Sinclair (FS), and the Model Generalized Pseudopotential Theory (MGPT). The EAM and FS predicted structures with translations of the adjacent crystals which break mirror symmetry. The MGPT predicted one stable structure with mirror symmetry. The atomic structure of the (310) twin in Nb was found by HREM to be mirror symmetric. These findings indicate that the angular dependent interactions modeled in the MGPT are important for determining the grain boundary structures of bcc transition metals.

Atomic simulation of the vacancies in BCC metals with MAEAM

Open Physics ◽  
2006 ◽  
Vol 4 (4) ◽  
Author(s):  
Jian-Min Zhang ◽  
Yan-Ni Wen ◽  
Ke-Wei Xu
Keyword(s):  
Binding Energy ◽  
Transition Metals ◽  
Alkali Metals ◽  
Formation Energy ◽  
Nearest Neighbor ◽  
Embedded Atom Method ◽  
Atomic Simulation ◽  
Bcc Metals ◽  
Embedded Atom ◽  
Favorable Configuration

AbstractThe formation energy of the mono-vacancy and both the formation energy and binding energy of the di-and tri-vacancy in BCC alkali metals and transition metals have been calculated by using the modified analytical embedded-atom method (MAEAM). The formation energy of each type of configuration of the vacancies in the alkali metals is much lower than that in the transition metals. From minimum of the formation energy or maximum of the binding energy, the favorable configuration of the di-vacancy and tri-vacancy respectively is the first-nearest-neighbor (FN) or second-nearest-neighbor (SN) di-vacancy and the [112] tri-vacancy constructed by two first-and one second-nearest-neighbor vacancies. It is indicated that there is a concentration tendency for vacancies in BCC metals.

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