Related papers: Computing ternary liquid phase diagrams: Fe-Cu-Ni
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
The determination of liquid phase equilibria plays an important role in chemical process simulation. This work presents a generalization of an approach called the convex envelope method (CEM), which constructs all liquid phase equilibria…
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…
We compute the Drude weight and the critical exponents as functions of the density in non-integrable generalizations of XXZ or Hubbard chains, in the critical zero temperature regime where Luttinger liquid description breaks down and Bethe…
We compare two recently developed mesoscale models of binary immiscible and ternary amphiphilic fluids. We describe and compare the algorithms in detail and discuss their stability properties. The simulation results for the cases of…
We develop a quantum algorithm for estimating the free energy as well as the total Gibbs state of interacting quantum Coulomb gases and molecular systems in dimensions $d \in \{2,3\}$ at finite temperature. These systems lie beyond the…
We present a fast and accurate method to calculate vibrational properties for mechanically unstable high temperature phases that suffer from imaginary frequencies at zero temperature. The method is based on standard finite-difference…
The wetting behavior of a liquid on solid substrates is governed by the nature of the effective interaction between the liquid-gas and the solid-liquid interfaces, which is described by the binding or wetting potential $g(h)$ which is an…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
We study a three-components fermionic gas loaded in a one-dimensional optical trap at half-filling. We find that the system is fully gapped and may order into 8 possible phases: four 2$k_F$ atomic density wave and spin-Peierls phases with…
We develop an approach to apply Wang-Landau algorithm to multicomponent alloys in semi-grand-canonical ensemble. Although the Wang-Landau algorithm has great advantages over conventional sampling methods, there are few applications to…
The potential energy landscape (PEL) formalism is a tool within statistical mechanics that has been used in the past to calculate the equation of states (EOS) of classical rigid model liquids at low temperatures, where computer simulations…
The prediction of phase diagrams in the search for new phases is a complex and computationally intensive task. Density functional theory provides, in many situations, the desired accuracy, but its throughput becomes prohibitively limited as…
An effective-field method for caculation of thermodynamic properties of three-dimensional lattice spin models is developed. It is applied to the ANNNI model on the simple cubic lattice. The phase diagram of the model, consisting of a large…
Evolutionary crystal structure prediction searches have been employed to explore the ternary Li-F-H system at 300 GPa. Metastable phases were uncovered within the static lattice approximation, with LiF$_3$H$_2$, LiF$_2$H, Li$_3$F$_4$H,…
The present work explores the suitability of Al-Cu-Si ternary alloys as hightemperature metallic phase change materials (PCMs) for thermal energy storage systems (TESS) operating between 550__C and 850__C. While prior research has primarily…
Compressible lattice gas models are used in material science to understand the coupling between composition and strain in alloys. The seminal work in this field is the 1973 Larch\'{e}-Cahn paper (Acta Metall. 21, 1051-1063). Single-phase…
We investigated possible superfluid phases at finite temperature in a two-component Fermi gas with density imbalance. In the frame of a general four-fermion interaction theory, we solved in the BCS region the gap equations for the pairing…
The phenomenology of glass-forming liquids is often described in terms of their underlying, high-dimensional potential energy surface. In particular, the statistics of stationary points sampled as a function of temperature provides useful…
We discuss the zero temperature phase diagram of a dilute gas with three fermionic species. We make use of solvable limits to conjecture the behavior of the system in the "unitary" regions. The physics of the Thomas-Efimov effect plays a…