Research notes
Blog
Study notes and reflections from my research.
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NEP-kappa v1.1: From YAML Configuration to Lattice Thermal Conductivity
A practical guide to NEP-kappa v1.1: install the CLI, configure YAML input, and run relaxation, force constants, thermal conductivity, and plotting stages.
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How Do Rough Boundaries Reshape Phonon Transport in Nanostructures?
How roughness amplitude, correlation length, and spatial spectrum selectively scatter phonons—and when a single specularity parameter ceases to describe the boundary.
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Particle and Wave Nature of Phonon Transport: A Wigner-Equation View
How phonon populations and intermode coherences encode particle-like and wave-like heat transport, and how the Wigner equation unifies both contributions.
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Do Phonon Collisions Always Create Thermal Resistance? Normal vs Umklapp
Why Normal phonon scattering does not simply behave as thermal resistance, how Umklapp relaxes crystal momentum, and when phonons develop collective hydrodynamic flow.
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From Microscopic Transport to Fourier's Law: When Does It Work—or Fail?
A microscopic account of Fourier's law as a local constitutive relation, the scale separations it requires, and practical criteria for recognizing its breakdown.
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From First Principles to Lattice Thermal Conductivity: The PBTE Method
A physically grounded guide to first-principles phonon Boltzmann transport, connecting DFT, interatomic force constants, collision operators, numerical convergence, and lattice thermal conductivity.