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Tuning electronic properties through strain engineering of metal oxides is an important step toward understanding electrochemical and catalytic reactions in energy storage and conversion devices. Traditionally, strain engineering studies…
Relaxor ferroelectrics are difficult to study and understand. The experiment shows that at low energy scattering there is an acoustic mode, an optic mode, dynamic quasi-elastic scattering and strictly elastic scattering as well as Bragg…
There is an ever-growing need for predictive models for the elasto-viscoplastic deformation of solids. Our goal in this paper is to incorporate recently developed out-of-equilibrium statistical concepts into a thermodynamically consistent,…
Athermal (i.e. zero-temperature) under-constrained systems are typically floppy, but they can be rigidified by the application of external strain, which is theoretically well understood. Here and in the companion paper, we extend this…
We investigate the spin-squeezing behavior under thermal effects in a one-dimensional transverse field XY model with spin-1/2. The exact solution of the model helps us to compute the spin-squeezing parameter as a function of temperature and…
We consider the phase transition of a string with tension $\eps_1$ to a string with a smaller tension $\eps_2$ at finite temperature. For sufficiently small temperatures the transition proceeds through thermally catalyzed quantum tunneling,…
The sensitive dependence of electronic and thermoelectric properties of MoS$_2$ on the applied strain opens up a variety of applications in the emerging area of straintronics. Using first principles based density functional theory…
The size and shape of a large variety of polymeric particles, including biological cells, star polymers, dendrimes, and microgels, depend on the applied stresses as the particles are extremely soft. In high-density suspensions these…
What characterises a solid is its way to respond to external stresses. Ordered solids, such crystals, display an elastic regime followed by a plastic one, both well understood microscopically in terms of lattice distortion and dislocations.…
We numerically investigate the athermal creep deformation of amorphous materials having a wide range of stability. The imposed shear stress serves as the control parameter, allowing us to examine the time-dependent transient response…
We develop an energy-landscape based elasto-plastic model to understand the behaviour of amorphous solids under uniform and cyclic shear. Amorphous solids are modeled as being composed of mesoscopic sub-volumes, each of which may occupy…
Shear banding is a fundamental non-equilibrium phenomenon in amorphous solids. Due to the intrinsic entangling of three local atomic motions: shear, dilatation and rotation, the precise physical process of shear band emergence is still an…
First principles density functional theory based calculations have been performed to investigate the strain and temperature induced tunability of the thermoelectric properties of monolayer (ML) MoS$_2$. Modifications in the electronic and…
Origin and composition dependence of the anisotropic thermomechanical properties are elucidated for Ba1-xSrxZn2Si2O7 (BZS) solid solutions. The high-temperature phase of BZS shows negative thermal expansion (NTE) along one crystallographic…
Two models are proposed to predict the evolution of shear band width as a function of applied strain for simulated glasses mechanically deformed in simple shear. The first model arises from dimensional analysis and an assumption that band…
We investigate the thermodynamic properties of finite Su-Schrieffer-Heeger (SSH) chains in thermal equilibrium at fixed temperature and chemical potential. Using the canonical and grand canonical ensembles, we calculate the energy density,…
This master's thesis investigates the thermal and photochemical dehydrogenation of ethylbenzene (EB) to styrene on the rutile TiO$_{2}$(110) surface. A dual-methodological quantum chemical approach is used for this investigation. While…
The thermodynamic properties of a one-dimensional model describing spin dynamics in the presence of a twofold orbital degeneracy are studied numerically using the transfer-matrix renormalization group (TMRG). The model contains an…
An adiabatic transition between two equilibrium states corresponding to different stiffnesses in an infinite chain of particles is studied. Initially, the chain particles have random displacements and random velocities corresponding to a…
The mechanical behaviors of polycrystalline solids are determined by the interplay between phenomena governed by two different thermodynamic temperatures: the configurational effective temperature that controls the density of dislocations,…