Interactions of Point and Extended Defects in Structural Intermetallics: Real-Space Lmto-Recursion Calculations

1997 ◽  
Vol 491 ◽  
Author(s):  
O. Yu. Kontsevoi ◽  
O. N. Mryasov ◽  
Yu. N. Gornostyrev ◽  
A. J. Freeman
Keyword(s):  
Electronic Structure ◽  
Dislocation Core ◽  
Real Space ◽  
Dislocation Motion ◽  
Localized States ◽  
Extended Defects ◽  
Recursion Method ◽  
Extended Defect ◽  
Structure Changes ◽  
Ternary Additions

ABSTRACTA real-space TB-LMTO-recursion method for electronic structure calculations is applied to the study of interacting extended and point defects in NiAl. Results of calculations for the pure intermetallic and with ternary additions (within a supercell model) show good agreement with band structure results. Further, electronic structure and total energy calculations of point (single impurity, M=Ti, V, Cr, Mn, Fe and Co) and planar defects such as anti-phase boundaries (APB) were carried out and the interaction between them was determined. We found that for the ½〈111〉{110} APB in NiAl, ternary additions occupy exclusively the 3d-metal sublattice and decrease the APB energy (except for Co). Finally, we employ TB-LMTO-REC to study the electronic structure of the most complex extended defect, a dislocation. We demonstrate for the 〈100〉{010} edge dislocation in NiAl that: (i) quasi-localized states may exist as a result of specific lattice distortions in the dislocation core with a type of “broken” bonds; (ii) the electronic structure changes appreciably in the process of dislocation motion; (iii) van-Hove singularities present in the ideal crystal may be shifted to E;r as a result of the dipolar character of the deformations in the dislocation core.

scholarly journals Mechanisms of Enhanced Ionic Conduction at Interfaces in Ceramics

1994 ◽  
Vol 357 ◽  
Author(s):  
D. Lubben ◽  
F. A. Modine
Keyword(s):  
Film Thickness ◽  
Ionic Conduction ◽  
Defect Density ◽  
Ionic Conductivities ◽  
Dislocation Motion ◽  
Extended Defects ◽  
Epitaxial Relationship ◽  
Extended Defect ◽  
Charge Layer ◽  
Fine Grained

AbstractA large enhancement in the ionic conductivity of certain compounds occurs when the compound is produced as a composite material containing a finely-dispersed non-conductor such as SiO2 or Al2O3 This effect has been reported on for more than 20 years, and it is well established that the enhancement is associated with the presence of interfaces. The popular explanation has been based on a model which contends that the enhancement is due to a space-charge layer which forms to compensate a net charge layer at an interface. A different model proposes that extended defects such as dislocations and grain boundaries, either resulting from or stabilized by the interface, are responsible for the enhancement. This paper describes recent experiments which strongly support the latter model. The ionic conductivities of LiI and CaF2 thin films grown on sapphire(0001) substrates were monitored in-situ during deposition as a function of film thickness and deposition conditions. LiI films grown at 27°C exhibited a region of enhanced conduction within 100 nm of the substrate and a lesser enhancement as the film thickness was increased further. This conduction enhancement was not stable but annealed out with a characteristic log(time) dependence. The observed annealing behavior was fit with a model based on dislocation motion which implies that the increase in conduction near the interface is due to extended defects generated during the growth process. LiI films grown at higher temperatures (100°C) in order to reduce the grown-in defects showed no interfacial conduction enhancement. X-ray diffraction measurements suggest that these high-temperature LiI films nucleate as faceted epitaxial islands with a stable misfit dislocation density defined by the epitaxial relationship between the substrate and film. CaF2 films grown at 200°C showed a behavior similar to the 27°C LiI films, with a region of thermally unstable enhanced conduction that occurs within 10 nm of the substrate. Amorphous Al2O3 films deposited over the CaF2 layers created no additional enhancement but did increase the stability of the conduction, consistent with an extended defect model. Simultaneous deposition of CaF2 and Al2O3 produced films consisting of very-fine-grained CaF2 and particles of amorphous Al2O23 (5-10 nm grain and particle size) and a high defect density which was stable even well above the growth temperature. Measured conduction in the composite at 200°C was approximately 360 times that of bulk CaF2.

scholarly journals Electronic Structure Calculations of Oxygen Atom Transport Energetics in the Presence of Screw Dislocations in Tungsten

2019 ◽  
Author(s):  
Yue Zhao ◽  
Lucile Dezerald ◽  
Jaime Marian
Keyword(s):  
Electronic Structure ◽  
Screw Dislocation ◽  
Hard Core ◽  
Dislocation Core ◽  
Electronic Structure Calculations ◽  
Dislocation Motion ◽  
Solute Diffusion ◽  
Inelastic Interaction ◽  
Similar Time ◽  
Structure Calculations

Plastic flow in body-centered cubic (bcc) alloys is governed by the thermally-activated screw dislocation motion. In bcc interstitial solid solutions, solute diffusion can occur at very fast rates owing to low migration energies and solute concentrations. Under mechanical loading, solutes may move on the same or similar time scale as dislocations glide, even at low temperatures, potentially resulting in very rich co-evolution processes that may have important effects in the overall material response. It is therefore important to accurately quantify the coupling between interstitial impurities and dislocations, so that larger-scale models can correctly account for their (co)evolution. In this paper, we use electronic structure calculations to obtain the energetics of oxygen diffusion under stress and its interaction energy with screw dislocation cores in bcc tungsten. We find that oxygen atoms preferentially migrate from tetrahedral to tetrahedral sites with an energy of 0.2 eV. This energy couples only weakly to hydrostatic and deviatoric deformations, with activation volumes of less than $0.02$ and $0.2b^3$, respectively. The strongest effect is found for the inelastic interaction between O atoms and screw dislocation cores, which leads to attractive energies on the order of 1.5 eV and a structural transformation of the screw dislocation core from an `easy' to a `hard' core configuration

Transition Metal Impurity-Dislocation Interactions in NiAl: Dislocation Friction and Dislocation Locking

2000 ◽  
Vol 646 ◽  
Author(s):  
O. Yu. Kontsevoi ◽  
Yu.N. Gornostyrev ◽  
A.J. Freeman
Keyword(s):  
Transition Metal ◽  
Central Atom ◽  
Tight Binding ◽  
Electronic States ◽  
Dislocation Core ◽  
Real Space ◽  
Solid Solution Hardening ◽  
Full Potential ◽  
Recursion Method ◽  
Transition Metal Impurity

ABSTRACTThe energetics of the interaction of the <100>{010} edge dislocation in NiAl with early 3d transition metal (TM) impurities was studied using the ab initio real-space tight-binding LMTO-recursion method with 20,000 atom clusters and up to 1,000 non-equivalent atoms in the dislocation core. The coordinates of the atoms in the core were determined within the Peierls-Nabarro (PN) model with restoring forces determined from full-potential LMTO total energy calculations. TM impurities were then placed in different substitutional positions near the dislocation core. For most positions studied, the interaction between impurities and the dislocation is found to be repulsive (dislocation friction). However, when the impurity is in the position close to the central atom of the dislocation core, the interaction becomes strongly attractive, thus causing dislocation locking. Since the size misfit between the Al atom and the substituting TM atom is very small, this locking cannot be explained by elastic (or size misfit) mechanisms; it has an electronic nature and is caused by the formation of the preferred bonding between the electronic states of the impurity atom and the localized electronic states appearing on the central atom of the dislocation core. The calculated results are then discussed in the scope of experimental data on solid solution hardening in NiAl.

Electronic Structure of Ordered and Disordered Ternary Intermetallics

1992 ◽  
Vol 291 ◽  
Author(s):  
C. Wolverton ◽  
D. De Fontaine
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Real Space ◽  
Orbital Method ◽  
Densities Of States ◽  
Effective Pair ◽  
Ternary Additions ◽  
Self Consistency ◽  
Structure Calculations ◽  
Space Method

ABSTRACTA cluster expansion for energetics is combined with a direct, real-space method of studying the electronic structure of ordered and disordered ternary intermetallics. The electronic structure calculations are based on an explicit averaging of local quantities over a small number of randomly chosen configurations. Quantities such as densities of states, one-electron energies, etc., are computed within the framework of the first-principles tight-binding linear muffin-tin orbital method (TB-LMTO). Effective pair interactions, which describe the ordering tendencies of the alloy, are computed for the full ternary alloy. With this technique, then, the effects on ordering trends of ternary additions to a binary alloy may be obtained. Results for Ag-Pd-Rh and Ni-Al-Cu are shown. The self-consistency of these calculations is checked against the fully self-consistent ordered LMTO calculations.

The Effect of a Light Impurity on the Electronic Structure of Dislocations in NiAl

2011 ◽  
Vol 318 ◽  
pp. 23-32 ◽  
Author(s):  
Li Qun Chen ◽  
Zheng Chen Qiu
Keyword(s):  
Electronic Structure ◽  
Single Crystals ◽  
Impurity Atom ◽  
Edge Dislocation ◽  
Density Functional ◽  
Dislocation Core ◽  
Interstitial Site ◽  
Dislocation Motion ◽  
Impurity Atoms ◽  
Discrete Variational Method

The effect of light impurities (C, N) upon the electronic structure of the [100](010) edge dislocation core in NiAl single crystals is investigated by using the Dmol and the discrete variational method within the framework of density functional theory. The impurity segregation energy, interatomic energy and charge distribution are calculated, and the effects of impurity atoms upon the dislocation motion are discussed. The energy analysis shows that both C and N atoms can stabilize the [100](010) edge dislocation core, and prefer to occupy the interstitial site in the Center-Ni dislocation core. Meanwhile, the impurity atoms can form strong bonding states with their neighboring host atoms via hybridization between the 2p orbitals of the impurity atom and the 3d4s4p orbitals of the host Ni atoms; as well as between the 2p orbitals of the impurity atom and the 3s3p orbitals of the host Al atoms. The strong interaction between impurity atom and host atoms in the dislocation core may improve the strength of NiAl single crystals.

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.

scholarly journals A Bond-Order Potential Incorporating Analytic Screening Functions for the Molybdenum Silicides

2004 ◽  
Vol 842 ◽  
Author(s):  
Marc J. Cawkwell ◽  
Matous Mrovec ◽  
Duc Nguyen-Manh ◽  
David G. Pettifor ◽  
Vaclav Vitek
Keyword(s):  
Crystal Structure ◽  
High Temperatures ◽  
Bond Order ◽  
Tight Binding ◽  
Dislocation Core ◽  
Real Space ◽  
Internal Degree ◽  
Extended Defects ◽  
Ambient Conditions ◽  
Bond Order Potential

ABSTRACTThe intermetallic compound MoSi2, which adopts the C11b crystal structure, and related alloys exhibit an excellent corrosion resistance at high temperatures but tend to be brittle at room and even relatively high temperatures. The limited ductility of MoSi2 in ambient conditions along with the anomalous temperature dependence of the critical resolved shear stress (CRSS) of the {110)<111], {011)<100] and {010)<100] slip systems and departure from Schmid law behavior of the {013)<331] slip system can all be attributed to complex dislocation core structures. We have therefore developed a Bond-Order Potential (BOP) for MoSi2 for use in the atomistic simulation of dislocations and other extended defects. BOPs are a real-space, O(N), two-center orthogonal tight-binding formalism that are naturally able to describe systems with mixed metallic and covalent bonding. In this development novel analytic screening functions have been adopted to properly describe the environmental dependence of bond integrals in the open, bcc-based C11b crystal structure. A many-body repulsive term is included in the model that allows us to fit the elastic constants and negative Cauchy pressures of MoSi2. Due to the internal degree of freedom in the position of the Si atoms in the C11b structure which is a function of volume, it was necessary to adopt a self-consistent procedure in the fitting of the BOP. The constructed BOP is found to be an excellent description of cohesion in C11b MoSi2 and we have carefully assessed its transferability to other crystal structures and stoichiometries, notably C 40, C 49 and C 54 MoSi2, A15 and D03 Mo3Si and D8m Mo5Si3 by comparing with ab initio structural optimizations.

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