scholarly journals First-Principles Interatomic Potentials for Transition Metals and Their Surfaces

1990 ◽  
Vol 193 ◽  
Author(s):  
John A. Moriarty ◽  
Robert B. Phillips
Keyword(s):  
Transition Metals ◽  
First Principles ◽  
Surface Relaxation ◽  
Structural Vacancy ◽  
Interatomic Potentials ◽  
Pseudopotential Theory ◽  
Embedded Atom ◽  
Bulk Volume ◽  
Average Electron ◽  
Embedding Function

ABSTRACTFor bulk transition metals, a first-principles generalized pseudopotential theory (GPT) of interatomic potentials has been developed in which the cohesive-energy unctional takes the form of a volume term plus sums over widely transferable two-, three-, and four-ion potentials. The GPT has been further extended to surfaces by making an internal transformation of this functional to an embedded-atom-like format in which the embedding function is identified as the bulk volume term and the atomic volume is replaced by an average electron density. Applications of the bulk and surface GPT to the calculation of structural, vacancy-formation, and surface energies in Cu and Mo, and to the investigation of surface relaxation and reconstruction in Mo are discussed.

Hrem Investigation of the Structure of the σ5(310)/[001] Symmetric Tilt Grain Boundary In Nb.*

1990 ◽  
Vol 209 ◽  
Author(s):  
Wayne E. King ◽  
G. H. Campbell ◽  
A. Coombs ◽  
M. J. Mills ◽  
M. RüHle
Keyword(s):  
Grain Boundary ◽  
High Vacuum ◽  
High Resolution Electron Microscopy ◽  
Ultra High Vacuum ◽  
Interatomic Potentials ◽  
Pseudopotential Theory ◽  
Tilt Axis ◽  
Embedded Atom ◽  
Symmetric Tilt ◽  
Bonding Method

ABSTRACTRecent atomistic simulations using interatomic potentials for Nb developed employing the embedded atom method (EAM) and the model generalized pseudopotential theory (MGPT) have indicated a possible cusp at the Σ5(310) orientation in the energy vs tilt angle curves for<001> symmetric tilt grain boundaries. In addition, the most stable structure predicted using EAM exhibits shifts of one crystal relative to the other along the tilt axis and along the direction perpendicular to the tilt axis lying in the boundary plane. The structure predicted using the MGPT was mirror symmetric across the plane of the grain boundary. This boundary has been prepared for experimental study using the ultra high vacuum diffusion bonding method. A segment of this boundary has been studied using high resolution electron microscopy.

Hrem Investigation of the Structure of the Σ5(210)/[001] Symmetric Tilt Grain Boundaries in Nb.

1991 ◽  
Vol 229 ◽  
Author(s):  
G. H. Campbell ◽  
S. M. Foiles ◽  
Wayne E. King ◽  
M. Rühle ◽  
W. Wien
Keyword(s):  
High Vacuum ◽  
High Resolution Electron Microscopy ◽  
Ultra High Vacuum ◽  
Experimental Result ◽  
Energy Structure ◽  
Interatomic Potentials ◽  
Pseudopotential Theory ◽  
Atomic Structures ◽  
Embedded Atom ◽  
Symmetric Tilt

AbstractWe have simulated the atomic structures of the Σ 5 (210)/[001 ] symmetric tilt grain boundary using interatomic potentials for Nb developed employing the embedded atom method (EAM) and the model generalized pseudopotential theory (MGPT). These potentials do not predict the same lowest energy structure for the Σ 5 (210)/[001]. Using the ultra high vacuum diffusion bonding process, we have fabricated Σ 5 (210)/[001] bicrystals. The samples have been observed using high resolution electron microscopy and the observed images have been compared with those simulated based on the structures predicted theoretically. The experimental result for the Σ 5 (210)/[001] is in close agreement with the structure predicted using the EAM.

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.

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.

Effect of 3d-transition metals doped in ZnO monolayers on the CO2 electrochemical reduction to valuable products: first principles study

2021 ◽  
Vol 550 ◽  
pp. 149380
Author(s):  
Pornsawan Sikam ◽  
Kaito Takahashi ◽  
Thantip Roongcharoen ◽  
Thanadol Jitwatanasirikul ◽  
Chirawat Chitpakdee ◽  
...  
Keyword(s):  
Transition Metals ◽  
Electrochemical Reduction ◽  
First Principles ◽  
First Principles Study

Semiconducting antiferromagnetism in MgH 2 doped with 3 d transition metals: A first-principles view

2017 ◽  
Vol 441 ◽  
pp. 799-805 ◽  
Author(s):  
Yi-Lin Lu ◽  
Shengjie Dong ◽  
Wei Zhou ◽  
Yanyu Liu ◽  
Hui Zhao ◽  
...  
Keyword(s):  
Transition Metals ◽  
First Principles

Structure and Elastic Properties of Ni/Cu and Ni/Au Multilayers

1992 ◽  
Vol 291 ◽  
Author(s):  
Ademola Taiwo ◽  
Hong Yan ◽  
Gretchen Kalonji
Keyword(s):  
Phase Transformation ◽  
Elastic Properties ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Multilayer Systems ◽  
Lattice Statics ◽  
Embedded Atom ◽  
Hcp Structure ◽  
Fcc Structure ◽  
Coherent Interfaces

ABSTRACTThe structure and elastic properties of Ni/Cu and Ni/Au multilayer systems are investigated as a function of the number of Ni monolayers built into the systems. We employed lattice statics simulations with the interatomic potentials described by the embedded-atom method. For the Ni/Cu systems, coherent interfaces and FCC structure are maintained, and no elastic anomaly is found. For the Ni/Au systems, when the Ni layers are thick enough, they undergo a strain-induced phase transformation from FCC to HCP structure. An enhancement of Young’s modulus of these systems is found to be associated with this structural change.

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