Related papers: Chemo-mechanics in alloy phase stability
Thermodynamic equilibrium can be sometimes reached at the interaction between metal and oxide melts in high temperature welding and metallurgical processes. Calculation of equilibrium phase composition is also one of the stages (along with…
We extend the Weak Crystallization theory to the case of metallic alloys. The additional ingredient -- itinerant electrons -- generates nontrivial dependence of free energy on the angles between ordering wave vectors of ionic density. That…
We present a 5-phase equation of state (EOS) for elemental carbon. The phases considered are: diamond, BC8, simple-cubic, simple-hexagonal, and the liquid/plasma state. The solid phase free energies are constrained by density functional…
The excess free energy of a molecular cluster is a key quantity in models of the nucleation of droplets from a metastable vapour phase; it is often viewed as the free energy arising from the presence of an interface between the two phases.…
A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a…
Thermally-driven semi-crystalline polymer networks are capable to achieve both the one-way shape-memory effect and two-way shape-memory effect under stress and stress-free conditions, therefore representing an appealing class of polymers…
Molecular dynamics simulations of shear band development over 1000% strain in simple shear are used to test whether the local plastic strain rate is proportional to exp(-1/chi), where chi is a dimensionless quantity related to the "disorder…
Stress-based ensembles incorporating temperature-like variables have been proposed as a route to an equation of state for granular materials. To test the efficacy of this approach, we perform experiments on a two-dimensional photoelastic…
Despite many attempts, ordered equilibrium microphases have yet to be obtained in experimental colloidal suspensions. The recent computation of the equilibrium phase diagram of a microscopic, particle-based microphase former [Zhuang et al.,…
We investigate the possibility to control the symmetry of ordered states in phase-field crystal models by tuning nonlinear resonances. In two dimensions, we find that a state of square symmetry as well as coexistence between squares and…
The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the…
Applying the approximate DFT-1/2 quasiparticle scheme, band structure unfolding, and generalized quasichemical approximation to describe chemical and structural disorder, we investigate the electronic structure of Bi$_{1-x}$Sb$_x$ alloys…
Quantum thermodynamics with open systems is often based on the quantum optical weak-coupling master equation or on operational repeated interaction models, whereas early works on thermalisation and on decoherence theory were mostly…
Building upon the classical chemo-mechanical theory of Larch{\'e} and Cahn for equilibrium, numerous studies have investigated the transport of species in solids, with or without trapping phenomena. In most applications -- such as the…
We consider three models of statistical mechanics: the classical XY model in arbitrary dimension, the lattice Coulomb gas in dimension two, and the square well model in arbitrary dimension. For each of these three models, we prove that the…
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Free energies are fundamental quantities governing phase behavior and thermodynamic stability in polymer systems, yet their accurate computation often requires extensive simulations and post-processing techniques such as the Bennett…
Metallic alloys often form phases - known as solid solutions - in which chemical elements are spread out on the same crystal lattice in an almost random manner. The tendency of certain chemical motifs to be more common than others is known…
Li$_xTM$O$_2$ (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability as a function of Li content at the atomistic scale. Here,…