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First-principles density functional theory (DFT) calculations were used to study the effects of elastic strains on the binding and diffusion activation energies of Au adatom and CeO2 admolecule on Au (001), Ce-terminated CeO2 (001), MgO…
Magnetron sputtered titanium nitride (TiN) thin films are widely used as protective coatings due to their high hardness, but suffer from inherent brittleness and low fracture toughness, limiting their applicability. The multilayering of TiN…
A new phase field model of microstructural evolution is presented that includes the effects of elastic strain energy. The model's thin interface behavior is investigated by mapping it onto a recent model developed by Echebarria et al (Phys…
A correlated inhomogeneous mean-field approach is proposed in order to study a tight-binding model of the manganite heterostructures (LaMnO3)2n/(SrMnO3)n with average hole doping x = 1/3. Phase diagrams, spectral and optical properties of…
Under various conditions of the growth process, when the presumably unconventional superconductor Sr$_2$RuO$_4$ (SRO) contains micro-inclusions of Ru metal, the superconducting critical temperature increases significantly. An STEM study…
We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…
Reversible control of spin-dependent thermoelectricity via mechanical strain provides a platform for next-generation energy harvesting and thermal logic circuits. Using first-principles and Boltzmann transport calculations, we demonstrate…
Interfaces remain one of the major issues in limiting the understanding and designing polymer nanocomposites due to their complexity and pivotal role in determining the ultimate composites properties. In this study, we take multi-walled…
The dependence of transformation pattern in superelastic NiTi tubes on tube outer diameter D and wall-thickness t is investigated through quasi-static uniaxial tension and large-rotation bending experiments. The evolution of outer-surface…
To investigate the interlayer interaction in the recently synthesized high-entropy-alloy-type (HEA-type) REO0.5F0.5BiS2 superconductors (RE: rare earth), we have systematically synthesized samples with close lattice parameters and different…
Compositionally graded interfaces in power electronic devices eliminate dislocations, but they can also decrease thermal conduction, leading to overheating. We quantify the thermal resistances of GaN/AlN graded interfaces of varying…
The infinite-layer nickelates, proposed as analogs to superconducting cuprates, provide a promising platform for exploring the mechanisms of unconventional superconductivity. However, the superconductivity under atmospheric pressure has…
The dynamic behavior of the interfaces in the standard and random driven lattice gas models (DLG and RDLG respectively) is investigated via numerical Monte Carlo simulations in two dimensions. For $T\lesssim T_c$, the average interface…
By analytically solving some simple models of phase-ordering kinetics, we suggest a mechanism for the onset of non-equilibrium behaviour in colloid-polymer mixtures. These mixtures can function as models of atomic systems; their physics…
The unique structure of two-dimensional (2D) Dirac crystals, with electronic bands linear in the proximity of the Brillouin-zone boundary and the Fermi energy, creates anomalous situations where small Fermi-energy perturbations are known to…
The competition between resonant optical excitation of Rydberg states of atoms and their strong, long-range van der Waals interaction results in spatial ordering of Rydberg excitations in a two-dimensional lattice gas, as observed in a…
Nickel ditelluride (NiTe2), a new discovered type-II Dirac semimetal whose Dirac node lies close to its Fermi level, is expected to exhibit exotic phenomena including Lifshitz transition and superconductivity. As we know, defects are…
Interfacial thermal transport is a critical bottleneck in nanoscale systems, where heat dissipation and energy efficiency are strongly modulated by molecular ordering at solid-liquid boundaries. Here, using atomistic simulations of…
Elasticity theory provides an accurate description of the long-wavelength vibrational dynamics of homogeneous crystalline solids, and with supplemental boundary conditions on the displacement field can also be applied to abrupt…
We have investigated the finite temperature elastic properties of AlRE (RE=Y, Tb, Pr, Nd, Dy) with B2-type structures from first principles. The phonon free energy and thermal expansion is obtained from the quasiharmonic approach based on…