Related papers: The free energy of grain boundaries from atomistic…
The behavior of various thermodynamic functions in the dependence of degree of energy band occupation and temperature in the one-band tight binding approximation for the crystal was studied. The Fermi energy, density of states, degeneracy…
We consider the quantum Sherrington-Kirkpatrick (SK) spin-glass model with transverse field and provide a formula for its free energy in the thermodynamic limit, valid for all inverse temperatures $\beta>0$. To characterize the free energy,…
In this paper we study computationally feasible bounds for relative free energies between two many-particle systems. Specifically, we consider systems out of equilibrium that do not necessarily satisfy a fluctuation-dissipation relation,…
Grain boundaries (GBs) are a prolific microstructural feature that dominates the functionality of a wide class of materials. The change in functionality at a GB is a direct result of unique local atomic arrangements, different from those in…
In this paper, the Fe-20Ni-25Cr alloy that is used for fuel cladding or pressure vessels with various grain boundaries (GBs) was investigated by employing molecular dynamics simulations. The bi-crystals comprised of {\Sigma}3(111),…
Grain boundaries facet due to anisotropic grain boundary energies: While the faceted boundary has a larger area than the corresponding straight boundary, a significantly lower energy of the facets compared to a straight segment can drive…
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…
We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics (MD) simulations. To this end we adopt and modify existing approaches to calculate…
We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages descriptors, high-dimensional feature vectors of atomic…
Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin-statistics. The binary atomic mixtures can exhibit a structural transition…
3D Computer simulations and experiments are employed to study random packings of compressible spherical grains under external confining stress. Of particular interest is the rigid ball limit, which we describe as a continuous transition in…
In this study, variations with respect to temperature of the increments of enthalpy and Gibbs energy, arising in the dissolution of proteins in water, have been investigated by the methods of statistical thermodynamics. In this formalism,…
The formal structure of geometrical thermodynamics is reviewed with particular emphasis on the geometry of equilibria submanifolds. On these submanifolds thermodynamic metrics are defined as the Hessian of thermodynamic potentials. Links…
The absolute free energy -- or partition function, equivalently -- of a molecule can be estimated computationally using a suitable reference system. Here, we demonstrate a practical method for staging such calculations by growing a molecule…
This work proves an upper bound for the free energy of the Sherrington-Kirkpatrick model and its generalizations in terms of the Thouless-Anderson-Palmer (TAP) energy. The result applies to models with spherical or Ising spins and any mixed…
Many-particle systems pose commonly known computational challenges in quantum theory. The obstacles arise from the difficulty in finding sets of eigenvalues and eigenvectors of the underlying Hamiltonian while enforcing fermion or boson…
We derive a new formulation to calculate the excess chemical potential of a fraction of $N_1$ particles interacting with $N_2$ particles of a different species. The excess chemical potential is calculated numerically from first principles…
How much free energy is irreversibly lost during a thermodynamic process? For deterministic protocols, lower bounds on energy dissipation arise from the thermodynamic friction associated with pushing a system out of equilibrium in finite…
We investigate the interaction effect between atoms and the finite size effect of a Bose-Einstein gas at finite temperature. Using a mean field approach, we derive the thermodynamic potential on finite systems and obtain the condensate…
We report the status of a high-statistics Monte Carlo simulation of non-self-avoiding crystalline surfaces with extrinsic curvature on lattices of size up to $128^2$ nodes. We impose free boundary conditions. The free energy is a gaussian…