MATS 201B SOLID STATE DIFFUSION

Problem Set 3
Due Nov. 20, 2012

1. A computer simulation of diffusion via vacancy diffusion is performed on a

square lattice of screen pixels with a spacing of 0.2 mm. The computer performs
the calculations so that the vacancy jumps at a constant rate of 500 per sec.
The simulation cell is a square of edge length of 2 cm containing 10,000 pixels.
There is just one vacancy in the simulation cell, and it moves by nearest-neighbor
jumps; it remains within the cell by using periodic boundary conditions or
reflections at the borders.
(a) Estimate the vacancy diffusion coefficient in this simulation if the vacancy
moves by a random walk.
(b) One tracer atom, represented by a specially marked pixel, is initially located at
the center of the simulation cell. The vacancy is introduced in the cell at a
random location and then moves by a random walk. Estimate the tracer diffusion
coefficient in this simulation.
(c) Estimate the average time for a tracer atom to move from the center of the
cell to the cell border.

2. A solid steel cylinder 10 cm in diameter and 100 cm long contains 4000 ppm
of residual H2 gas. This steel cylinder is vacuum annealed in a furnace at 725 °C
for 24 hr to reduce the residual gas content. . The lattice diffusivity of H atoms in
steel at 725 °C is 2.25X10-4 cm2/s. The vacuum annealing furnace is capable of
maintaining a surface concentration in the steel of 10 ppm H2 at the annealing
temperature.
(a) Determine the average residual concentration of H2 in the cylinder after
vacuum annealing for 24 hr..
(b) Determine the time needed to vacuum degas a cylindrical steel piece at 725
°C containing trapped hydrogen as bubbles to the same residual level as in part
(a). The trapped hydrogen concentration is 2000 ppm.
(c) Determine the time needed to vacuum degas a cylindrical steel piece at 725
°C containing saturable trapped hydrogen to the same residual level as in part
(a). The trapped hydrogen concentration, 2000 ppm, and the fraction of trap sites
is 0.2.

3. Iron-nickel alloys are the main constituents of planetary (e.g., Earth) cores,
and their diffusion properties are important for understanding the physical and
chemical processes of the core. For example, cooling rates of meteorite parent
bodies and chemical evolution associated with crystallization of the inner core of
Earth are both inferred from diffusion profiles of Fe-Ni. For these purposes,
interdiffusion experiments were performed at high pressures of 1-23 GPa and
temperatures of 1423-1973 K (ref: M.L. Yonker and J. Van Orman, Earth and
Planetary Science Letters, Vol. 254, p203, 2007) with pure iron and pure nickel
as the diffusion couple. The Fe concentration (in at. %) profile was measured as
shown in the figure below at 12 GPa and 1873 K for 10 hr.

a. Use this information to determine the interdiffusion coefficient for Fe at ONE

composition (either 20 at%, 60 at% or 80 at% depending on your last name) and
compare to the values in the paper. Solve for 20% if last name begins with A-J,
60at % for K-S, and 80at% for S-Z.
b. Calculate the chemical diffusion coefficients DFe and DNi ..
c. The chemical diffusion coefficient can be written as D= Do exp(-Q/RT).
Estimate the entropy change, (Sv + Sm), for Fe using Table 2.5 in Shewmon.
Compare the results for alpha and gamma Fe. State assumptions.