相关论文: First principles investigation of phase stability …

The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key…

High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…

A two dimensional crystalline layer is found at the surface of the liquid eutectic Au$_{82}$Si$_{18}$ alloy above its melting point $T_M=359 ^{\circ}$C. Underlying this crystalline layer we find a layered structure, 6-7 atomic layers thick.…

The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…

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,…

We have studied the problem of phase stability in NiPt alloy system. We have used the augmented space recursion based on the TB-LMTO as the method for studying the electronic structure of the alloys. In particular, we have used the…

We have studied the problem of phase stability in Fe-Pt and Co-Pt alloy systems. We have used the orbital peeling technique in the conjunction of augmented space recursion based on the tight binding linear orbital method as the method for…

Bulk electrochemical phase transitions (EPTs) are the cornerstone of most modern electro-chemical technologies, underlying many energy storage and electrocatalytic systems. Nonetheless, the fundamental mechanisms governing EPTs in…

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…

We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…

The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…

Phase stability, and the limits thereof, are a central concern of materials thermodynamics. However, the temperature limits of equilibrium liquid stability in chemical systems have only been widely characterized under constant (typically…

We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…

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…

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…

Filling the large voids in the crystal structure of the skutterudite CoSb$_3$ with rattler atoms $R$ provides an avenue for both increasing carrier concentration and disrupting lattice heat transport, leading to impressive thermoelectric…

We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…

This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…

The structural energetics of PdTi and PtTi have been studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. We predict that in both materials, the experimentally reported orthorhombic $B19$…

This work extends the Cahn--Larch\'e thermodynamic framework to binary alloys in which two coherent solid phases coexist with an incoherent liquid and investigates how coherency strain energy modifies classical eutectic and peritectic…