Related papers: First principles evaluation of phase stability in …
The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We evaluate the ab-initio total energies of the crystalline…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
The Li$_2$S-P$_2$S$_5$ pseudo-binary system has been a valuable source of promising superionic conductors, with $\alpha$-Li$_3$PS$_4$, $\beta$-Li$_3$PS$_4$, HT-Li$_7$PS$_6$, and Li$_7$P$_3$S$_{11}$ having excellent room temperature Li-ion…
The thermodynamics of phase transitions of binary solutions into spatially inhomogeneous one-dimensional states is studied theoretically with taking into account nonlinear effects. It is shown that below the spinodal decomposition…
A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 solid solutions near its morphotropic phase boundary. The use…
In this work we present an experimental study of structure and phase stability in ternary Cu-Sn-In alloys around 55 at.% Cu in the temperature range 100^{\circ}C < T < 550^{\circ}C. We have followed in real-time the sequence of phase…
The stability of ($R$, Zr)(Fe, Co, Ti)$_{12}$ with a ThMn$_{12}$ structure is investigated using first-principles calculations. We consider energetic competition with multiple phases that have the Th$_2$Zn$_{17}$ structure and the unary…
We investigate the thermoelectric properties of CaAl$_2$Si$_2$-type Zintl phase compounds $AB_2X_2$ ($A$ = Mg, Ca, Sr, Ba, $B$ = Mg, Zn, Cd, and $X$ = P, As, Sb) using first principles band calculations within the Boltzmann transport theory…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
A relativistic mean-field model of nuclear matter with arbitrary proton fraction is studied at finite temperature. An analysis is performed of the liquid-gas phase transition in a system with two conserved charges (baryon number and…
Topology and superconductivity, two distinct phenomena offer unique insight into quantum properties and their applications in quantum technologies, spintronics, and sustainable energy technologies if system can be found where they coexist.…
We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of…
Rutile Sn$_{1-x}$Ge$_x$O$_{2}$ alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principles density functional theory and statistical mechanics to…
The Aurivillius compounds SrBi2Nb2O9 (SBN) and SrBi2Ta2O9 (SBT) present at room temperature isomorphous ferroelectric structures that are stabilized by a complex interplay of three order parameters via a trilinear coupling. In this work we…
Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive…
The decomposition kinetics of a solid-solution into separate phases are analyzed with an equation of motion initially developed to account for dissipative processes in quantum systems. This equation and the steepest-entropy-ascent quantum…
The thermodynamic stability of the hard-sphere gas has been examined, using the formalism of scaled particle theory [SPT], and by applying explicitly the conditions of stability required by both the second and third laws of thermodynamics.…
Using a first-principles cluster expansion, we shed light on the solid-state phase diagram and structure of the recently discovered high-performance thermoelectrics, Pb-Ag-Sb-Te alloys. The observed nanoscale inhomogeneities are shown to be…
Exploring new topological materials with large topological nontrivial bandgaps and simple composition is attractive for both theoretical investigation and experimental realization. Recently alpha tin ({\alpha}-Sn) has been predicted to be…
The Li-Sn binary system has been the focus of extensive research because it features Li-rich alloys with potential applications as battery anodes. Our present re-examination of the binary system with a combination of machine learning and ab…