scholarly journals The Electronic Structure of Grain Boundaries in NB

1990 ◽  
Vol 209 ◽  
Author(s):  
Erik C. Sowa ◽  
A. Gonis ◽  
X. -G. Zhang
Keyword(s):  
Electronic Structure ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Multiple Scattering ◽  
First Principles ◽  
Scattering Theory ◽  
Real Space ◽  
First Principles Calculations ◽  
Densities Of States ◽  
Local Densities

ABSTRACTWe present first-principles calculations of the electronic structure of Nb grain boundaries. These are the first such calculations for a bcc metal using the real-space multiple-scattering theory (RSMST). Local densities of states near a Σ5 twist grain boundary are compared to those for bulk Nb.

The Electronic Structure pf Σ5 Grain Boundaries in CU

1989 ◽  
Vol 159 ◽  
Author(s):  
Erik C. Sowa ◽  
A. Gonis ◽  
X.-G. Zhang
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
First Principles ◽  
Real Space ◽  
Embedded Atom Method ◽  
First Principles Calculations ◽  
Bulk Materials ◽  
Embedded Atom ◽  
Densities Of States ◽  
Self Consistent

ABSTRACTWe present first-principles calculations of the densities of states (DOS's) of unrelaxed and relaxed twist and tilt grain boundaries (GB's) in Cu. The relaxed configurations were obtained through the use of the Embedded Atom Method (EAM), while the DOS's were calculated using the real-space multiplescattering theory (RSMST) approach recently introduced in the literature. The DOS's of GB's are compared against those of bulk materials as well as against one another. Although the RSMST calculations are still not self-consistent, these comparisons allow us to verify certain expected trends in the DOS's, and to verify the usefulness and reliability of our method.

The Real-Space Multiple-Scattering Theory and the Electronic Structure of Grain Boundaries.

1991 ◽  
Vol 229 ◽  
Author(s):  
Erik C. Sowa ◽  
A. Gonis ◽  
X. -G. Zhang
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
Multiple Scattering ◽  
Scattering Theory ◽  
Real Space ◽  
Extended Defects ◽  
Multiple Scattering Theory ◽  
Surfaces And Interfaces ◽  
Densities Of States ◽  
Electronic Densities

AbstractWe describe the recently developed real-space multiple-scattering theory (RSMST), which is designed for performing first-principles electronic-structure calculations of extended defects, such as surfaces and interfaces including atomic relaxations and with or without impurities, without using artificial periodic boundary conditions. We present the results of non-charge-selfconsistent RSMST calculations of the local electronic densities of states at twist and tilt grain boundaries in fcc Cu and bcc Nb, and report on progress towards the implementation of charge self-consistency and total-energy capabilities.

Properties of Iron Atoms at Grain Boundaries in Fe and Fe72Al28

1998 ◽  
Vol 527 ◽  
Author(s):  
O. Schneeweiss ◽  
I. Turek ◽  
J. Čermák ◽  
P. Lejček
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Single Crystals ◽  
First Principles ◽  
Magnetic Moments ◽  
Emission Mössbauer Spectroscopy ◽  
First Principles Calculations ◽  
Hyperfine Parameters ◽  
Impurity Atoms ◽  
Atomic Spacing

ABSTRACTLocation of diffused 57Co atoms in single crystals, bicrystals and polycrystals of pure iron and Fe72Al28alloy were investigated by means of emission Mössbauer spectroscopy. To interpret the results, first principles calculations of iron atom magnetic moments and hyper-fine field were carried out. From comparison of M6ssbauer spectra of single crystals with those of bicrystals and polycrystals, an information about grain boundary positions occupied by diffusing atoms is obtained. It is shown that about 5% of the diffusing atoms at the {112} grain boundary of iron are located at the positions either having impurity atoms in the nearest neighbourhood or characterized by larger atomic spacing in comparison with the bulk. In the Fe72Al28 a dominating portion of diffusing atoms have different surrounding than in grain volume. An enrichment of grain boundaries by aluminum could explain their hyperfine parameters.

First-Principles Calculations of Stacking Faults and Grain Boundaries in Metals

1990 ◽  
Vol 213 ◽  
Author(s):  
K. Hampel ◽  
D.D. Vvedensky ◽  
S. Crampin
Keyword(s):  
Magnetic Properties ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
First Principles ◽  
Stacking Faults ◽  
First Principles Calculations ◽  
Comprehensive Description ◽  
Planar Defects ◽  
Detailed Understanding ◽  
Defect Energies

ABSTRACTA detailed understanding of planar defects plays an important role in the search for a comprehensive description of the mechanical behaviour of metals and alloys. We present calculations for isolated stacking faults and grain boundaries using the layer Korringa-Kohn-Rostoker method including an assessment of the force theorem, which has already proven itself in evaluating defect energies for elemental close-packed metals. These ab initio total energy calculations will be supplemented by a study of the changes in bonding and local magnetic properties near a symmetric Σ5 (310) grain boundary in Fe

The formation of H bubbles at small-angle tilt grain boundaries in W films

2016 ◽  
Vol 18 (48) ◽  
pp. 33103-33108 ◽  
Author(s):  
Zhihai He ◽  
H. Y. He ◽  
R. Ding ◽  
B. C. Pan ◽  
J. L. Chen
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Small Angle ◽  
First Principles ◽  
First Principles Calculations ◽  
Tilt Grain Boundary

The accumulation of H at the small-angle tilt grain boundary (GB) in the W(001) surface is investigated, on the basis of the first-principles calculations.

Measured and Calculated Electronic Structure of Ni0.40Pd0.400P0.20 and Cu0.400Pd0.400P0.20

2002 ◽  
Vol 754 ◽  
Author(s):  
D. M. C. Nicholson ◽  
Faisal M. Alamgir ◽  
Himanshu Jain ◽  
David B. Williams ◽  
Ricardo B. Schwarz
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Amorphous Structure ◽  
First Principles Calculations ◽  
Electronic Density ◽  
Local Environments ◽  
Densities Of States ◽  
Local Densities ◽  
Amorphous States ◽  
Shed Light

ABSTRACTX-ray Photoemission spectra of Ni0.40Pd0.40P0.20 and Cu0.40Pd0.40P0.20 in the amorphous states are compared to each other and to first principles calculations of the electronic density of states. The electronic structure is calculated for a previously validated amorphous model of Ni0.40Pd0.40P0.20 and for the same amorphous structure but with Cu replacing Ni. The measured and calculated electronic structures of Ni0.40Pd0.40P0.20 agree and exhibit very little charge transfer to Pd. However, the measured and calculated electronic structures of Cu0.40Pd0.40P0.20 differ considerably. In Cu0.40Pd0.40P0.20 there is a large electron transfer to Pd. The local densities of states on Pd atoms in different CuPdP local environments that arise in the amorphous model shed light on this dramatic charge redistribution.

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