All Outputs (2)

Cluster integrals and virial coefficients for realistic molecular models (2020)
Journal Article
Wheatley, R. J., Schultz, A. J., Do, H., Gokul, N., & Kofke, D. A. (2020). Cluster integrals and virial coefficients for realistic molecular models. Physical Review E, 101(5), Article 051301(R). https://doi.org/10.1103/physreve.101.051301

We present a concise, general, and efficient procedure for calculating the cluster integrals that relate thermodynamic virial coefficients to molecular interactions. The approach encompasses nonpairwise intermolecular potentials generated from quantu... Read More about Cluster integrals and virial coefficients for realistic molecular models.

Enhanced doping effects of multi?element on anisotropic thermal expansion in ZrO2 with new compositions (2020)
Journal Article
Qu, L., Choy, K., & Wheatley, R. (2020). Enhanced doping effects of multi?element on anisotropic thermal expansion in ZrO2 with new compositions. Journal of the American Ceramic Society, 103(10), 5881-5890. https://doi.org/10.1111/jace.17223

Coefficient of thermal expansion (CTE) of a solid material plays a critical role for a variety of high temperature applications such as thermal barrier coating (TBC) systems during the thermal cycling process. Ceramics contain ionic bonds; hence they... Read More about Enhanced doping effects of multi?element on anisotropic thermal expansion in ZrO2 with new compositions.