Free Energy Simulation of Grain Boundary Segregation and Thermodynamics In Ni3−xAl1+x

1990 ◽  
Vol 213 ◽  
Author(s):  
R. Najafabadi ◽  
H. Y. Wang ◽  
D. J. Srolovitzt ◽  
R. LeSar
Keyword(s):  
Free Energy ◽  
Low Temperature ◽  
Grain Boundary ◽  
Bulk Composition ◽  
Boundary Segregation ◽  
Simulation Method ◽  
Energy Simulation ◽  
Grain Boundary Segregation ◽  
Free Energies ◽  
Increasing Temperature

ABSTRACTThe free energy simulation method is employed to study segregation to Σ5 and Σ13 (001) twist grain boundaries and their free energies in ordered Ni3−xAl1+x. In the temperature range studied (300–900K), it is shown that there is almost no segregation, strong Al segregation, and weak Ni segregation to the grain boundary for the stoichiometric, Al-rich, and Ni-rich bulk compositions respectively. It is also shown that the segregation is limited to a few (002) planes around the grain boundary and its magnitude decreases with increasing temperature. For Al-rich bulk composition, it is demonstrated that segregation at low temperature substantially lowers the grain boundary free energy.

The Free Energy Simulation Approach to Grain Boundary Segregation In Cu-Ni

1990 ◽  
Vol 209 ◽  
Author(s):  
H. Y. Wang ◽  
R. Najafabadi ◽  
D. J. Srolovitz ◽  
R. Lesar
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Grain Boundary ◽  
Chemical Potential ◽  
Boundary Segregation ◽  
Configurational Entropy ◽  
Accurate Method ◽  
Increasing Temperature ◽  
Atomic Coordinates ◽  
Good Agreement

ABSTRACTA new, accurate method for determining equilibrium segregation to defects in solids is employed to examine the segregation of Cu to grain boundaries in Cu-Ni alloys. The results are in very good agreement with the ones given by Monte Carlo. This method is based upon a point approximation for the configurational entropy, an Einstein model for vibrational contributions to the free energy. To achieve the equilibrium state of a defect in an alloy the free energy is minimized with respect to atomic coordinates and composition of each site at constant chemical potential. One of the main advantages this new method enjoys over other methods such as Monte Carlo, is the efficiency with which the atomic structure of a defect, segregation and thermodynamic properties can be determined. The grain boundary free energy can either increase or decrease with increasing temperature due to the competition between energetic and configurational entropy terms. In general, the grain boundary free energy increases with temperature when the segregation is strongest.

Alloy thermodynamics in nanostructures

1994 ◽  
Vol 9 (1) ◽  
pp. 4-7 ◽  
Author(s):  
Jörg Weissmüller
Keyword(s):  
Free Energy ◽  
Thermodynamic Properties ◽  
Grain Boundary ◽  
Boundary Segregation ◽  
Topological Defects ◽  
Grain Boundary Segregation ◽  
Conceptual Basis ◽  
Boundary Area ◽  
Nanostructured Alloys ◽  
Qualitative Discussion

The importance of the interactions between alloy atoms and topological defects for the thermodynamic properties of nanostructured alloys is pointed out. The McLean model for grain boundary segregation is extended to yield an expression for the total Gibbs free energy of an alloy polycrystal. This provides a simple conceptual basis for a qualitative discussion of the thermodynamic properties of nanocrystalline alloys. It is demonstrated that certain alloy poly- or nanocrystals may reach a metastable state, where the alloy is stable with respect to variation of its total grain boundary area.

Grain boundary segregation in metals

1992 ◽  
Vol 50 (2) ◽  
pp. 1204-1205
Author(s):  
C.L. Briant
Keyword(s):  
Fracture Surface ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Material Properties ◽  
Electron Spectroscopy ◽  
High Vacuum ◽  
Boundary Segregation ◽  
Grain Boundary Segregation ◽  
Local Concentration ◽  
The One

Grain boundary segregation is the process by which solute elements in a material diffuse to the grain boundaries, become trapped there, and increase their local concentration at the boundary over that in the bulk. As a result of this process this local concentration of the segregant at the grain boundary can be many orders of magnitude greater than the bulk concentration of the segregant. The importance of this problem lies in the fact that grain boundary segregation can affect many material properties such as fracture, corrosion, and grain growth.One of the best ways to study grain boundary segregation is with Auger electron spectroscopy. This spectroscopy is an extremely surface sensitive technique. When it is used to study grain boundary segregation the sample must first be fractured intergranularly in the high vacuum spectrometer. This fracture surface is then the one that is analyzed. The development of scanning Auger spectrometers have allowed researchers to first image the fracture surface that is created and then to perform analyses on individual grain boundaries.

An atom probe tomography study of grain boundary segregation in nanocrystalline Ni-W

2005 ◽  
Vol 903 ◽  
Author(s):  
Andrew Detor ◽  
Michael K. Miller ◽  
Christopher A. Schuh
Keyword(s):  
Grain Boundary ◽  
Atom Probe Tomography ◽  
Boundary Segregation ◽  
Atom Probe ◽  
Solute Segregation ◽  
Grain Boundary Segregation ◽  
Distribution Analysis ◽  
Grain Sizes ◽  
Composition Fluctuations ◽  
20 Nm

AbstractAtom probe tomography is used to observe the solute distribution in electrodeposited nanocrystalline Ni-W alloys with three different grain sizes (3, 10, and 20 nm) and the results are compared with atomistic computer simulations. The presence of grain boundary segregation is confirmed by detailed analysis of composition fluctuations in both experimental and simulated structures, and its extent quantified by a frequency distribution analysis. In contrast to other nanocrystalline alloys, the present Ni-W alloys exhibit only a subtle amount of solute segregation to the intergranular regions. This finding is consistent with quantitative predictions for these alloys based upon a thermodynamic model of grain boundary segregation.

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