相关论文: Non-Linear Arrhenius Behavior of Self-Diffusion in…
Diffusion is the underlying mechanism for many complicated materials phenomena, and understanding it is basic to the discovery of novel materials with desired physical and mechanical properties. Certain groups of solid phases, such as the…
The explanation is presented for the temperature dependence of the fourfold intensity peak splitting found recently in diffuse scattering from the disordered Cu3Au alloy. The wavevector and temperature dependence of the self-energy is…
We explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with $ab$ $initio$…
The temperature-dependent diffusion coefficients of interstitial helium atom in $\alpha$-Ti are predicted using the transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion…
We study the thermodynamic properties of solid and metal electrons in the nonextensive quantum statistics with a nonextensive parameter transformation. First we study the nonextensive grand canonical distribution function and the…
Diffusion is a fundamental physical phenomenon with critical applications in fields such as metallurgy, cell biology, and population dynamics. While standard diffusion is well-understood, anomalous diffusion often requires complex non-local…
We study diffusion of self-interstitial atoms (SIAs) in vanadium via molecular dynamics simulations. The <111>-split interstitials are observed to diffuse one-dimensionally at low temperature, but rotate into other <111> directions as the…
The first explicit realization of the conjecture that phason dynamics leads to self-diffusion in quasicrystals is presented for the icosahedral Ammann tilings. On short time scales, the transport is found to be subdiffusive with the…
Although the Boltzmann transport equation (BTE) has been exploited to investigate non-diffusive phonon transport for decades, due to the challenges of solving this integro-differential equation, most standard techniques for thermal…
Beta eucryptite (LiAlSiO4) shows one-dimensional super-ionic conductivity as well as anisotropic thermal expansion behavior. We have performed inelastic neutron scattering measurements in beta eucryptite over 300 to 900 K and calculated the…
Lattice constant of Bi$_2$Se$_3$ and Sb$_2$Te$_3$ crystals is determined by X-ray powder diffraction measurement in a wide temperature range. Linear thermal expansion coefficients ($\alpha$) of the crystals are extracted, and considerable…
Correct phenomenological description of ferroelectric phase transitions in barium titanate requires accounting for eighth-order terms in the free energy expansion, in addition to the conventional sixth-order contributions. Another unusual…
Recent experiments and computer simulations show that supercooled liquids around the glass transition temperature are "dynamically heterogeneous" [1]. Such heterogeneity is expected from the random first order transition theory of the glass…
We report the prediction of temperature-dependent diffusion coefficients of interstitial hydrogen, deuterium, and tritium atoms in $\alpha$-Ti using transition state theory. The microscopic parameters in the pre-factor and activation energy…
Temperature-dependent transport data, including diffusion coefficients and ionic conductivities, are routinely analysed by fitting empirical models such as the Arrhenius equation. These fitted models yield parameters such as the activation…
Understanding and predicting the dominant diffusion processes in Cr2O3 is essential to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite significant theoretical effort in modeling defect mediated…
The temperature dependence of most solid-state properties is dominated by lattice vibrations, but metals display notable purely electronic effects at low temperature, such as the linear specific heat and the linear entropy, that were…
The temperature dependence of the linear thermal expansion coefficients (LTEC) of a single crystal of a-(BEDT-TTF)2NH4Hg(SCN)4 where BEDT-TTF is bis(ethylenedithio)tetrathiafulvalene was studied by the method of precision capacitive…
It is a long-lasting task to understand heat conduction phenomena beyond Fourier. Besides the low-temperature experiments on extremely pure crystals, it has turned out recently that heterogeneous materials with macro-scale size can also…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…