The Effects of Geometric and Stoichometric Change in Nanoparticles and Materials on Lattice Thermal Conductivity

• Main Author: Yorgason, W. Tanner
• Format: Others
• Published: DigitalCommons@USU 2018
• Subjects: Lattice Thermal Conductivity; Thermoeletrics; Nanoparticles; Molecular Dynamics; LAMMPS; Mechanical Engineering
• Online Access: https://digitalcommons.usu.edu/etd/7081; https://digitalcommons.usu.edu/cgi/viewcontent.cgi?article=8189&context=etd

Thermal transport properties are critical for applications ranging from thermal management to energy conversion. Passive thermal management has been an area of study for over a century and has only grown as technology has advanced because it requires no additional energy to remove heat. Changing the nanostructure of the materials involved in passive heat transfer methods, either by geometric changes or stoichiometric changes, can greatly improve the effectiveness of this heat transfer method. In order to explore this further, this work employs LAMMPS molecular dynamics (MD) simulation software to calculate the lattice thermal conductivity (λp) of a nanoparticle (NP) and material used indifferent passive heat transfer methods after either modifying their geometry or stoichiometry. The NPs this work will simulate are single-wall carbon nanotubes (SWCNTs), which have been well known for high λp, and their applications in improving thermal conductivity in matrix materials. The material this work will simulate is magnesium silicide (Mg2Si), a thermoelectric material. Thermoelectric materials, in general, become more efficient in converting heat into electrical power as their λp decreases. λp will be calculated for SWC-NTs of varying lengths, diameters, and at varying equilibration temperatures (Teq). λp will be calculated for samples of pure Mg2Si and Mg2Si with off-stoichiometry over a range of Teq values. Two methods will be used to induce the off-stoichiometry: atomic silicon (Si) substitutionals, and Si NPs. A range of stoichiometric ratios will be applied to the material by both methods, and then λp will be calculated for each of these cases. This is done so as to observe which method of stoichiometric change, given the same stoichiometric ratio, decreases λp greater, and, therefore, causes Mg2Si to be a better thermoelectric material. It is expected that increases in length will increase the λp of the SWCNT, while increases in diameter and Teq will decrease λp. It is expected that increases in atomic percent (a/o) Si and Teq will decrease λp regardless of the method of stoichiometric change, and that the Si NP method will decrease λp more than the atomic Si substitutional method.