Shiyun Xiong

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Based on the surface-area-difference model, the formation enthalpies and the formation Gibbs free energies of bimetallic nanoparticles are calculated by considering size and shape effects. Composition-critical size diagrams were graphed for bulk immiscible bimetallic nanoparticles with the developed model. The results reveal that both the formation enthalpy(More)
The high thermal conductivity of graphene and few-layer graphene undergoes severe degradations through contact with the substrate. Here we show experimentally that the thermal management of a micro heater is substantially improved by introducing alternative heat-escaping channels into a graphene-based film bonded to functionalized graphene oxide through(More)
Understanding the design rules to obtain materials that enable a tight control of phonon transport over a broad range of frequencies would aid major developments in thermoelectric energy harvesting, heat management in microelectronics, and information and communication technology. Using atomistic simulations we show that the metamaterials approach relying(More)
The previous model on surface free energy has been extended to calculate size dependent thermodynamic properties (i.e., melting temperature, melting enthalpy, melting entropy, evaporation temperature, Curie temperature, Debye temperature and specific heat capacity) of nanoparticles. According to the quantitative calculation of size effects on the calculated(More)
Heat transfer between two silica clusters is investigated by using the nonequilibrium Green's function method. In the gap range between 4 Å and 3 times the cluster size, the thermal conductance decreases as predicted by the surface charge-charge interaction. Above 5 times the cluster size, the volume dipole-dipole interaction predominates. Finally, when the(More)
Based on the rigorous consideration of the bond broken rule and surface relaxation, a model for the size-dependent surface free energy of face-centered-cubic nanoparticles and nanocavities is presented, where the surface relaxation is calculated by the BOLS relationship. It is found that the surface free energy of nanoparticles and nanocavities represents a(More)
We elucidate thermal conductivity along the screw dislocation line, which represents a transport direction inaccessible to classical theories. By using equilibrium molecular dynamics simulations, we uncover a Burgers vector dependent thermal conductivity reduction in silicon carbide. The effect is uncorrelated with the classical modeling and originates in(More)
Understanding and controlling vibrations in condensed matter is emerging as an essential necessity both at fundamental level and for the development of a broad variety of technological applications. Intelligent design of the band structure and transport properties of phonons at the nanoscale and of their interactions with electrons and photons impact the(More)