RT info:eu-repo/semantics/bachelorThesis
T1 Propiedades estáticas, dinámicas y electrónicas de las aleaciones líquidas Fe-Ni y Fe-Ni-S. Estudio de primeros principios con redes neuronales
A1 de Andrés Sánchez, César
A2 Universidad de Valladolid. Facultad de Ciencias
K1 DFT
K1 Machine Learning
AB Various static and dynamic properties of the binary compounds Fex Ni1 – x , x = 1, 0.90, 0.85,at the thermodynamic state of 1875 K and 0 GPa have been studied, combining first principles molecular dynamics techniques with Machine Learning.The total and global structure factors reveal practically no change in the internal structure of these systems, and the diffusion coefficients indicate a lower mobility of the iron atoms as nickel is added. We also show results for the adiabatic speed of sound and shear viscosity, comparing them with the available experimental measurements, showing a decreasing trend in viscosity and an increasing trend in the speed of sound as nickel is added, highlighting the use of Machine Learningin the calculation of the latter, which has allowed to obtain notably more precise results.
YR 2024
FD 2024
LK https://uvadoc.uva.es/handle/10324/70923
UL https://uvadoc.uva.es/handle/10324/70923
LA spa
NO Departamento de Física Teórica, Atómica y Óptica
DS UVaDOC
RD 27-dic-2024