Abstract

We study thermal transport across copper–graphene–copper interfaces using Non-Equilibrium Molecular Dynamics (NEMD), and focus on the influence of finite domain length, lattice initialisation, and graphene wrinkling on predicted thermal conductivity and Kapitza resistance. The paper identifies a strong sensitivity of Kapitza resistance to domain configuration choices that affect lattice constants and atomic density, shows that two conventional lattice initialisation strategies can differ by nearly a factor of two in Kapitza resistance, and analyzes strain-dependent phonon spectral shifts and overlap. The study finds no significant dependence of Kapitza resistance on domain length or boundary temperature enforcement under the tested conditions, while copper lattice conductivity shows clear domain-size and temperature dependence.

Abstract

We study thermal transport across copper–graphene–copper interfaces using Non-Equilibrium Molecular Dynamics (NEMD), and focus on the influence of finite domain length, lattice initialisation, and graphene wrinkling on predicted thermal conductivity and Kapitza resistance. The paper identifies a strong sensitivity of Kapitza resistance to domain configuration choices that affect lattice constants and atomic density, shows that two conventional lattice initialisation strategies can differ by nearly a factor of two in Kapitza resistance, and analyzes strain-dependent phonon spectral shifts and overlap. The study finds no significant dependence of Kapitza resistance on domain length or boundary temperature enforcement under the tested conditions, while copper lattice conductivity shows clear domain-size and temperature dependence.

Abstract

We study thermal transport across copper–graphene–copper interfaces using Non-Equilibrium Molecular Dynamics (NEMD), and focus on the influence of finite domain length, lattice initialisation, and graphene wrinkling on predicted thermal conductivity and Kapitza resistance. The paper identifies a strong sensitivity of Kapitza resistance to domain configuration choices that affect lattice constants and atomic density, shows that two conventional lattice initialisation strategies can differ by nearly a factor of two in Kapitza resistance, and analyzes strain-dependent phonon spectral shifts and overlap. The study finds no significant dependence of Kapitza resistance on domain length or boundary temperature enforcement under the tested conditions, while copper lattice conductivity shows clear domain-size and temperature dependence.

Abstract

We study thermal transport across copper–graphene–copper interfaces using Non-Equilibrium Molecular Dynamics (NEMD), and focus on the influence of finite domain length, lattice initialisation, and graphene wrinkling on predicted thermal conductivity and Kapitza resistance. The paper identifies a strong sensitivity of Kapitza resistance to domain configuration choices that affect lattice constants and atomic density, shows that two conventional lattice initialisation strategies can differ by nearly a factor of two in Kapitza resistance, and analyzes strain-dependent phonon spectral shifts and overlap. The study finds no significant dependence of Kapitza resistance on domain length or boundary temperature enforcement under the tested conditions, while copper lattice conductivity shows clear domain-size and temperature dependence.