Researcher Portfolio
Dsouza, Raynol
Thermodynamics and Kinetics of Defects, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society
Researcher Profile
Position: Thermodynamics and Kinetics of Defects, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society
Researcher ID: https://pure.mpg.de/cone/persons/resource/persons265248
Publications
: Dsouza, R., Huber, L., Swinburne, T. D., & Neugebauer, J. (2024). Sampling-free thermodynamics in bulk crystalline metals from the mean-field anharmonic bond model. Talk presented at The 11th International Conference on Multiscale Materials Modeling. Prague, Czech Republic. 2024-09-23. [PubMan] : Dsouza, R., Poul, M., Huber, L., Swinburne, T. D., & Neugebauer, J. (2024). Sampling-free computation of finite temperature material properties in isochoric and isobaric ensembles using the mean-field anharmonic bond model. Physical Review B, 109: 064108. doi:10.1103/PhysRevB.109.064108. [PubMan] : Li, Y., Wei, Y., Wang, Z., Liu, X., Colnaghi, T., Han, L., Rao, Z., Zhou, X., Huber, L., Dsouza, R., Gong, Y., Neugebauer, J., Marek, A., Rampp, M., Bauer, S., Li, H., Baker, I., Stephenson, L., & Gault, B. (2023). Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography. Nature Communications, 14(1): 7410. doi:10.1038/s41467-023-43314-y. [PubMan] : Dsouza, R., Huber, L., Grabowski, B., & Neugebauer, J. (2022). Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping. Physical Review B, 105(18): 184111. doi:10.1103/PhysRevB.105.184111. [PubMan] : Dsouza, R. (2019). Fully anharmonic self-diffusion coefficients using the Finite-Temperature String method. Master Thesis, Ruhr-Universität Bochum. [PubMan]