Related papers: Composition-based phase stability model for multic…
Using a minimal algebraic model for the thermodynamics of binary rod--polymer mixtures, we provide evidence for a quintuple phase equilibrium; an observation that seems to be at odds with the Gibbs phase rule for two-component systems. Our…
In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…
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 present an example counter to the widely-accepted concept on equilibrium states that "Any thermodynamic equilibrium state of two component systems is determined by specifying 4 thermodynamic variables that include at least 1 extensive…
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…
Modern compound prediction methods can efficiently screen large numbers of crystal structure phases and direct the experimental search for new materials. One of the most challenging problems in alloy theory is the identification of stable…
Metal-organic frameworks (MOFs) are nanoporous compounds composed of metal ions and organic linkers. MOFs play an important role in industrial applications such as gas separation, gas purification, and electrolytic catalysis. Important MOF…
The high strength of structural aluminium alloys depends strongly on the controlled precipitation of specific intermetallic phases, whose identity and crystal structure can be difficult to predict. Here, we investigate the Al-Pt system,…
High-entropy alloys are characterized by high configurational entropy. Since the discovery of high-entropy alloys (HEA) in 2004, entropy engineering has provided a promising direction for exploiting composition, lattice disorder, band…
High-entropy alloys (HEAs) are promising materials for high-temperature structural applications such as nuclear reactors due to their outstanding mechanical properties and thermal stability. Instead of the trial-and-error method, it is…
Melting and solidification processes are often affected by natural convection of the liquid, posing a multi-physics problem involving fluid flow, convective and diffusive heat transfer, and phase-change reactions. Enthalpy methods formulate…
The elastic tensor provides valuable insight into the mechanical behavior of a material with lattice strain, such as disordered binary alloys. Traditional stress-strain methods have made it possible to compute elastic constants for ordered…
We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…
High-entropy alloys are an intriguing new class of metallic materials that derive their properties from being multi-element systems that can crystallize as a single phase, despite containing high concentrations of five or more elements with…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
In the last decade, the use of Machine and Deep Learning (MDL) methods in Condensed Matter physics has seen a steep increase in the number of problems tackled and methods employed. A number of distinct MDL approaches have been employed in…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…
In this article, we study the error and stability of the proposed numerical scheme in order to solve a two dimensional anisotropic phase-field model with convection and externally applied magnetic field in an isothermal solidification of…