Related papers: Predicting the phase stability of multi-component …
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
High-entropy alloys, which exist in the high-dimensional composition space, provide enormous unique opportunities for realizing unprecedented structural and functional properties. A fundamental challenge, however, lies in how to predict the…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
On the premise that amorphous-HEA composites could demonstrate high toughness and resistance to embrittlement akin to the phase separating glassy-solid solution composites, we develop a thermodynamics based approach to identify chemical…
High entropy materials, which include high entropy alloys, carbides, and borides, are a topic of substantial research interest due to the possibility of a large number of new material compositions that could fill gaps in application needs.…
High-entropy materials shift the traditional materials discovery paradigm to one that leverages disorder, enabling access to unique chemistries unreachable through enthalpy alone. We present a self-consistent approach integrating…
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…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…
Designing complex concentrated alloys (CCA), also known as high entropy alloys (HEA), requires reliable and accessible thermodynamic predictions due to vast space of possible compositions. Numerous semiempirical parameters have been…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…
This paper describes an isobaric semi-grand canonical ensemble Monte Carlo scheme for the accurate study of phase behaviour in ternary fluid mixtures under the experimentally relevant conditions of prescribed pressure, temperature and…
Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
Phase diagrams of isoelectronic Eu$_{1-x}$Gd$_x$O and Eu$_{1-x}$Gd$_{x}$S quasi-binary alloy systems are constructed using first-principles calculations combined with the standard cluster expansion approach and Monte-Carlo simulations. The…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theory together with transition-state theory is employed to…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…