Related papers: Non-Linear Arrhenius Behavior of Self-Diffusion in…
Diffusive transport of a particle in spatially correlated random energy landscape having exponential density of states has been considered. We exactly calculate the diffusivity in the nondispersive quasi-equilibrium transport regime and…
Zn(CN)2 and Ni(CN)2 are known for exhibiting anomalous thermal expansion over a wide temperature range. The volume thermal expansion coefficient for the cubic, three dimensionally connected material, Zn(CN)2, is negative ({\alpha}V = -51 x…
Diffusion in high-temperature bcc phase of IIIB-IVB metals such as Zr, Ti, and their alloys is observed to be orders of magnitude higher than bcc metals of group VB-VIB, including Cr, Mo, and W. The underlying reason for this higher…
The characterization of the formation mechanisms of amorphous solids is a large avenue for research, since understanding its non-Arrhenius behavior is challenging to overcome. In this context, we present one path toward modeling the…
The effects of thermal diffuse scattering on the transmission and eventual diffraction of highly accelerated electrons are investigated with a method that incorporates the frozen phonon approximation to the exact numerical solution of the…
Thermal runaway instability induced by material softening due to shear heating represents a potential mechanism for mechanical failure of viscoelastic solids. In this work we present a model based on a continuum formulation of a…
It has long been puzzling regarding the mechanism behind the nonlinearity of lattice thermal expansion at low temperatures despite modeling considerations from various perspectives in classical or quantum approximations. An analytical…
We propose a model of a heterogeneous glass forming liquid and compute the low-temperature behavior of a tagged molecule moving within it. This model exhibits stretched-exponential decay of the wavenumber-dependent, self intermediate…
An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional theory (DFT) based quasiharmonic approach (QHA). The present methodology individually…
Through the motivation of the recent discovery of dispersionless regions in the band structure of the delafossites, a model density of states of free fermions including a discontinuity as analytical anomaly is studied. The resulting…
The nature of diffusion is usually studied for particles or time-evolving systems. Similar in principle, such studies can be conducted by tracking how a given function of observable properties evolves over time-akin to the evolution of…
The thermoelectric transport coefficients are calculated in a generic lattice model of multi-Weyl semimetals with a broken time-reversal symmetry by using the Kubo's linear response theory. The contributions connected with the Berry…
Recently, $\beta$-Te (atomically 2D tellurium) with rectangular crystal structure has been synthesized successfully on highly oriented pyrolytic graphite substrates by using molecular beam epitaxy. It has been found possessing remarkable…
To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…
Herein we report on the thermal expansions and temperature-dependent crystal structures of select ternary carbide MAX phases in the Ti-Al-C phase diagram in the 100-1000 deg C temperature range. A bulk sample containing 38 wt.% Ti5Al2C3,…
The non-extensive self-consistent theory describing the thermodynamics of hadronic systems at high temperatures is used to derive some thermodynamical quantities, as pressure, entropy, speed of sound and trace-anomaly. The calculations are…
Bimolecular diffusion coefficients are important parameters used by atmospheric models to calculate altitude profiles of minor constituents in an atmosphere. Unfortunately, laboratory measurements of these coefficients were never conducted…
The thermal properties of materials are critically important to various technologies and are increasingly the target of materials design efforts. However, it is only relatively recent advances in first-principles computational techniques…
A first-principles approach called the {\it{self-consistent quasiharmonic approximation}} (SC-QHA) method is formulated to calculate the thermal expansion, thermomechanics, and thermodynamic functions of solids at finite temperatures with…
We present an ab-initio study of the temperature dependent elastic constants of BAs, a semiconductor that exhibits ultra-high thermal conductivity and is under investigation for thermal management in electronics. We test the consistency of…