physics department senior design project...

Physics Department Senior Design Project Proposal Project Primary Mentor: David Wood, x3853, [email protected] Project Title: Lattice vibrations of two promising thermoelectric materials Project Type: [ X ] Team; Number of students 2 [] Honors Objective A huge number of real-world properties of a material are determined by how its atoms vibrate at finite temperature. Your objective is to calculate and compare the spectrum of lattice vibrations for the compounds Li 2 ZnSb and CaAl 2 Si 2 . If time permits, you'll extract the “anharmonic” properties of these spectra to assist in understanding whether each might make an excellent thermoelectric. This would be of great interest to Prof. Toberer and may well result in a publication. Prior Background A good “figure of merit” of a material to be used in a thermoelectric cooler requires it to conduct heat poorly, a property partly determined by how strongly its lattice vibrations interact. To assess this, of course, we need to know the spectrum of vibrations: the entire “phonon spectrum”. Prof. Wood has a long-standing interest (and has supervised two Ph.D theses) in ternary semiconductors, long experience in “electronic structure” calculations, and is an expert on this class of compounds, including their vibrational spectra. Student Expectations This project is computation intensive. Thus familiarity with UNIX and some exposure to scientific computing will be required. Some exposure to solid state physics (e.g., concurrently taking PH 440) and data visualization would be helpful. The student will need to (i) do some background reading, (ii) get familiar with submitting jobs to CSM's supercomputer cluster Ra, (iii) learn how to interpret and diagnose problems with a modern electronic structure code and (iv) visualize sophisticated data. Thus diligent, steady work on the project will be expected. Deliverables include brief but careful written reports due roughly monthly, with publication-quality figures. Supervision Plan Prof. Wood will meet with the student at least once a week. Resources DMW has had a couple years of experience with the open source “Quantum Espresso” electronic structure suite, and 7 years with ABINIT, either of which can be used for lattice vibration calculations. He can give extensive tutorials in the first weeks. The student will use the supercomputer cluster Ra for production runs.

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Physics Department Senior Design Project Proposal

Project Primary Mentor: David Wood, x3853, [email protected]

Project Title: Lattice vibrations of two promising thermoelectric materials Project Type: [ X ] Team; Number of students 2 [] Honors

Objective A huge number of real-world properties of a material are determined by how its atoms vibrate at finite temperature. Your objective is to calculate and compare the spectrum of lattice vibrations for the compounds Li2ZnSb and CaAl2Si2. If time permits, you'll extract the “anharmonic” properties of these spectra to assist in understanding whether each might make an excellent thermoelectric. This would be of great interest to Prof. Toberer and may well result in a publication. Prior Background A good “figure of merit” of a material to be used in a thermoelectric cooler requires it to conduct heat poorly, a property partly determined by how strongly its lattice vibrations interact. To assess this, of course, we need to know the spectrum of vibrations: the entire “phonon spectrum”. Prof. Wood has a long-standing interest (and has supervised two Ph.D theses) in ternary semiconductors, long experience in “electronic structure” calculations, and is an expert on this class of compounds, including their vibrational spectra.

Student Expectations This project is computation intensive. Thus familiarity with UNIX and some exposure to scientific computing will be required. Some exposure to solid state physics (e.g., concurrently taking PH 440) and data visualization would be helpful. The student will need to (i) do some background reading, (ii) get familiar with submitting jobs to CSM's supercomputer cluster Ra, (iii) learn how to interpret and diagnose problems with a modern electronic structure code and (iv) visualize sophisticated data. Thus diligent, steady work on the project will be expected. Deliverables include brief but careful written reports due roughly monthly, with publication-quality figures. Supervision Plan Prof. Wood will meet with the student at least once a week. Resources DMW has had a couple years of experience with the open source “Quantum Espresso” electronic structure suite, and 7 years with ABINIT, either of which can be used for lattice vibration calculations. He can give extensive tutorials in the first weeks. The student will use the supercomputer cluster Ra for production runs.