NOTICE: Due to a lapse in annual appropriations, most of this website is not being updated. Learn more.
Form submissions will still be accepted but will not receive responses at this time. Sections of this site for programs using non-appropriated funds (such as NVLAP) or those that are excepted from the shutdown (such as CHIPS and NVD) will continue to be updated.
An official website of the United States government
Here’s how you know
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
Predicting the Optimal Dopant Concentration in Gadolinium Doped Ceria: A Kinetic Lattice Monte Carlo Approach
Published
Author(s)
Pratik Dholabhai, Shahriar Anwar, James B. Adams, Peter A. Crozier, Renu Sharma
Abstract
Gadolinium doped ceria (GDC) is a promising alternative electrolyte material for solid oxide fuel cells that offers the possibility of operation in the intermediate temperature range (773 K to 1073 K). To determine the optimal dopant concentration in GDC, we have employed a systematic approach of applying a 3-D Kinetic Lattice Monte Carlo (KLMC) model of vacancy diffusion in conjunction with previously calculated activation energies for vacancy migration in GDC as inputs. KLMC simulations were performed including the vacancy repelling effects in GDC. Increasing dopant concentration increases the vacancy concentration, which increases the ionic conductivity. However, at higher concentrations, vacancy repelling impedes vacancy diffusion and a fraction of vacancies are trapped by dopants, decreasing the ionic conductivity. The maximum ionic conductivity is predicted to occur at ≈ 20 % to 25 % mole fraction of Gd dopant. Placing Gd dopants in pairs, instead of randomly, was found to decrease the conductivity by ≈ 50 %. Overall, ionic conductivity results obtained using the KLMC model developed in this work are in reasonable agreement with the available experimental data. This KLMC model can be applied to a variety of ceria based electrolyte materials for predicting the optimum dopant concentration.
Citation
Modeling and Simulation in Materials Science and Engineering
Dholabhai, P.
, Anwar, S.
, Adams, J.
, Crozier, P.
and Sharma, R.
(2011),
Predicting the Optimal Dopant Concentration in Gadolinium Doped Ceria: A Kinetic Lattice Monte Carlo Approach, Modeling and Simulation in Materials Science and Engineering, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=908302
(Accessed October 10, 2025)