Related papers: Temperature effects on dislocation core energies i…
We studied the thermal effects on the behavior of incommensurate solid $^4$He at low temperatures using the path integral Monte Carlo method. Below a certain temperature, depending on the density and the structure of the crystal, the…
The thermoelectric properties of a molecular junction model, appropriate for large molecules such as fullerenes, are studied within a non-equilibrium adiabatic approach in the linear regime at room temperature. A self-consistent calculation…
The temperature dependence of the solid-liquid interfacial free energy, {\gamma}, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Detailed understanding of vibrational heat transfer mechanisms between solids is essential for the efficient thermal engineering and control of nanomaterials. We investigate the frequency dependence of anharmonic scattering and interfacial…
The $\alpha$-$\gamma$ transition in cerium has been studied in both zero and finite temperature by Gutzwiller density functional theory. We find that the first order transition between $\alpha$ and $\gamma$ phases persists to the zero…
Electron excitations at silicon and 3C-SiC surfaces caused by an intense femtosecond laser pulse can be calculated by solving the time-dependent density functional theory and the Maxwell's equation simultaneously. The energy absorption,…
The knowledge of the nuclear symmetry energy of hot neutron-rich matter is important for understanding the dynamical evolution of massive stars and the supernova explosion mechanisms. In particular, the electron capture rate on nuclei…
Laser excitation in silicon from femto- to pico-second time scales is studied. We assume the Three-Temperature Model (3TM) which describes the dynamics of the distinct quasi-temperatures for electrons, holes, and lattice. Numerical results…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
This paper presents a new approach to study the effects of temperature on the poro- elastic and viscoelastic behavior of articular cartilage. Biphasic solid-fluid mixture theory is applied to study the poro-mechancial behavior of articular…
We analyze the dissipation of the frequency vibrations of nano-mechanical devices. We show that the coupling between flexural modes and two-level systems leads to sub-ohmic dissipation. The inverse quality factor of the low energy…
Spatiotemporal dynamics of electron-hole pairs locally excited in a silicon-on-insulator structure by indirect interband absorption are studied by measuring differential transmission caused by free-carrier absorption of a probe pulse tuned…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…
Current thermometry techniques lack the spatial resolution required to see the temperature gradients in typical, highly-scaled modern transistors. As a step toward addressing this problem, we have measured the temperature dependence of the…
Two-dimensional (2D) silicon carbide is an emergent direct band-gap semiconductor, recently synthesized, with potential applications in electronic devices and optoelectronics. Here, we study nuclear quantum effects in this 2D material by…
We calculate perturbatively the effect of a dipolar interaction upon the Bose-Einstein condensation temperature. This dipolar shift depends on the angle between the symmetry axes of the trap and the aligned atomic dipole moments, and is…
Recent progress on caloric effects are reviewed. The application of external stimuli such as magnetic field, hydrostatic pressure, uniaxial stress and electric field give rise respectively to magnetocaloric, barocaloric, elastocaloric and…