Related papers: Chemo-mechanics in alloy phase stability
A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the…
High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and phase separation at grain boundaries, we derive a…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
We model a melt of monodisperse side-chain liquid crystalline polymers as a melt of comb copolymers in which the side groups are rod-coil diblock copolymers. We consider both excluded volume and Maier-Saupe interactions. The first acts…
We introduce a simple and predictive model for determining the phase stability of ternary phospholipid-cholesterol mixtures. Assuming that competition between the liquid and gel order of the phospholipids is the main driving force behind…
Extensive experimental studies have shown that numerous ordered phases can be formed via the self-assembly of T-shaped liquid crystalline molecules (TLCMs) composed of a rigid backbone, two flexible end chains and a flexible side chain.…
We study continuity, and lack thereof, of thermodynamical properties for one-dimensional dynamical systems. Under quite general hypotheses, the free energy is shown to be almost upper-semicontinuous: some normalised component of a limit…
We present a generalized theory of microphase separation for charged-neutral diblock copolymer melt. Stability limit of the disordered phase for salt-free melt has been calculated using Random Phase Approximation (RPA) and self-consistent…
We consider the disordering dynamics of an interacting binary alloy with a small admixture of vacancies which mediate atom-atom exchanges. Starting from a perfectly phase-segregated state, the system is rapidly heated to a temperature in…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interaction model, which includes explicitly spin and chemical…
Applied magnetic fields can alter phase equilibria and kinetics in steels; however, quantitatively resolving how magnetic, chemical, and elastic driving forces jointly influence the microstructure remains challenging. We develop a…
In this work we continue our efforts to study the existence of a phase with an inhomogeneous, i.e., spatially varying, chiral condensate in QCD. To this end we employ a previously established method of stability analysis of the two-particle…
The influence of cyclic loading and glass stability on structural relaxation and yielding transition in amorphous alloys was investigated using molecular dynamics simulations. We considered a binary mixture cooled deep into the glass phase…
We compute the free energy of the chiral soliton lattice state in quantum chromodynamics (QCD) at nonzero baryon chemical potential, temperature and external magnetic field at the next-to-leading order of chiral perturbation theory. This…
This work extends the Cahn--Larch\'e thermodynamic framework to binary alloys in which two coherent solid phases coexist with an incoherent liquid and investigates how coherency strain energy modifies classical eutectic and peritectic…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
Highly acurate numerical simulations are employed to highlight the subtle but important differences in the mechanical stability of perfect crystalline solids versus amorphous solids. We stress the difference between strain values at which…