1. Atomistic Kinetic Monte Carlo Simulations of the Quenching of a Binary Alloy
Tim Drews, Dan Finkenstadt, Xuemin Gu
University of Illinois at Urbana-Champaign
Atomic Scale Simulations
Preliminary Report
10/18/00

2. Introduction
The prediction of the microstructural properties of alloys is of interest because the microstructure strongly influences the bulk properties of the alloy
Purpose: To study the thermodynamic properties of quenching a binary alloy system
Perform kinetic Monte Carlo simulations in the Canonical ensemble (e.g. constant NVT)
The parameters that we are interested in studying are the pair correlation function, the dynamic structure factor, the final structure of the alloy after quenching, and the phase diagram

3. Kinetic Monte Carlo Method
0.4 1
Move
Do Nothing 1 2 3 4 5 6 7 8 1
Nearest Neighbor Sites
Jump Frequency and Potential Function

4. Methodology How do we know if our model is working?
Comparison to results from Athenes, et al. for the Fe-Al system
Where will we get data from to parameterize the model?
System 1: Fe-Al system
System 2: Ni-Al system
What parameter space do we want to probe with the model?
Simulations with several pairs of concentrations and temperatures to construct a phase diagram