Atomistic Simulation of Stress-Induced Grain Boundary Diffusion: For Tin-Whisker Problem

2012 ◽  
Vol 706-709 ◽  
pp. 1545-1549 ◽  
Author(s):  
Yoshitaka Umeno ◽  
Jun Negami

The problem of whisker formation in tin (Sn) wiring in small electronic devices has become an important issue with the requirement of lead-free wiring, because doping of Pb to reduce whisker formation cannot be applied. It is therefore urged to better understand stress migration in tin, which is suspected to play a key role in whisker growth. We aim to study grain boundary diffusion in tin by atomistic simulation. After constructing an efficient interatomic potential suitable for diffusion of atoms using the genetic algorithm (GA), we perform molecular dynamics (MD) simulation of grain boundary diffusion in Sn under stress. We find that the magnitude of stress effect on diffusion depends on the boundary structure. Moreover, we examine the effect of impurities on vacancy migration by ab initio calculation to find atom doping that has potential to suppress diffusion.

2015 ◽  
Vol 363 ◽  
pp. 137-141 ◽  
Author(s):  
Dan Dan Liu ◽  
Jochen Fiebig ◽  
Martin Peterlechner ◽  
Simon Trubel ◽  
Matthias Wegner ◽  
...  

The radiotracer technique was used to measure the grain boundary diffusion of44Ti and63Ni in slightly Ni-rich polycrystalline NiTi compound in the temperature range of 673 - 923 K. The temperature dependence of the grain boundary triple productP(P=sδDgb,sis the segregation coefficient,δis the grain boundary width, andDgbis the grain boundary diffusion coefficient) for Ti and Ni was determined. The triple products of both Ti and Ni grain boundary diffusion in NiTi reveal a unique behavior with significant deviations from an Arrhenius-type dependence. Probable evolution of the grain boundary structure with temperature was used to interpret this phenomenon.


The results of atomistic calculations of long-period tilt boundaries, which were reported in the preceding parts I and II, are generalized and represented concisely by using two-dimensional lattices, called decomposition lattices. The basis vectors of a decomposition lattice characterize the two fundamental structural elements composing all boundaries in a continuous series of boundary structures. Conversely, the governing condition on the basis vectors is that the boundary structure can change continuously throughout the misorientation range between the boundaries represented by the basis vectors. On assuming that no discontinuous changes in boundary structure occur at non-favoured boundary orientations, and that all boundaries considered are stable with respect to faceting, the governing condition may be used to deduce selection rules for adjacent favoured boundaries and the existence of other favoured boundaries in the misorientation range between two given favoured boundaries. The necessary condition for a discontinuous change in boundary structure to be possible at a non-favoured boundary orientation is formulated. Various aspects of intrinsic and extrinsic grain boundary dislocations (g.b.ds) are treated. It is first shown that the observation of intrinsic g.b.d. networks in the transmission electron microscope does not necessarily imply that the reference structure, preserved by those g.b.ds, is a favoured boundary. Secondly, it is argued that extrinsic g.b.ds provide imperfect steps with Burgers vector components parallel to the boundary that do not exist in equilibrium high-angle tilt boundaries. Finally, an explanation of the physical basis of plane matching dislocations is proposed. A general classification of grain boundary properties is introduced that is based on the results of this investigation of grain boundary structure. It is argued that only properties, such as grain boundary diffusion, that depend exclusively on the atomic structure of the boundary core may be used to detect favoured boundaries. Favoured boundaries exist at those misorientations where such a property is continuous but its first derivative, with respect to misorientation, is not. Grain boundary diffusion, the energy against misorientation relation and grain boundary sliding and migration are then discussed.


1990 ◽  
Vol 51 (C1) ◽  
pp. C1-691-C1-696 ◽  
Author(s):  
K. VIEREGGE ◽  
R. WILLECKE ◽  
Chr. HERZIG

2005 ◽  
Vol 96 (10) ◽  
pp. 1187-1192 ◽  
Author(s):  
Raymond J. Kremer ◽  
Mysore A. Dayananda ◽  
Alexander H. King

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