Related papers: Chemo-mechanics in alloy phase stability
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the…
Formation energy of the $\sigma$-phase in the Fe-Cr alloy system, $\Delta E$, was computed versus the occupancy changes on each of the five possible lattice sites. Its dependence on a number of Fe-atoms per unit cell, $N_{Fe}$, was either…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
In this paper, we investigate numerical methods for solving Nickel-based phase field system related to free energy, including the elastic energy and logarithmic type functionals. To address the challenge posed by the particular free energy…
We study the phase behavior of a nematic liquid crystal confined between a flat substrate with strong anchoring and a patterned substrate whose structure and local anchoring strength we vary. By first evaluating an effective surface free…
Geometrical constructions, such as the tangent construction on the molar free energy for determining whether a particular composition of a solution, is stable, are related to similar tangent constructions on the orientation-dependent…
We report the experimental observation of a square crystalline phase in a vibrated binary mixture of spherical grains. This structure spontaneously forms from a disordered state, consistently with predictions obtained in an equilibrium…
Mechanism for acceleration of phase separation in Fe-base ternary alloys was investigated with use of a model based on the Cahn-Hilliard equation. Behavior of the minor element in an Fe-base ternary alloy along the trajectory of the peak of…
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…
The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We evaluate the ab-initio total energies of the crystalline…
We present a theoretical first-principles method to calculate the free energy of a magnetic system in its high-temperature paramagnetic phase, including vibrational, electronic, and magnetic contributions. The method for calculating free…
In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
We develop an innovative technique for studying inhomogeneous phases with a spontaneous broken symmetry. The method relies on the knowledge of the exact form of the free energy in the homogeneous phase and on a specific gradient expansion…
We apply the phase field crystal model to study the structure and energy of symmetric tilt grain boundaries of bcc iron in 3D. The parameters for the model are obtained by using a recently developed eight-order fitting scheme [A. Jaatinen…
The self-consistent harmonic approximation is an effective harmonic theory to calculate the free energy of systems with strongly anharmonic atomic vibrations, and its stochastic implementation has proved to be an efficient method to study,…
Self consistent quantum approaches are used to study the instabilities of finite nuclear systems. The frequencies of multipole density fluctuations are determined as a function of dilution and temperature, for several isotopes. The spinodal…