相关论文: On the stochastic phase stability of Ti2AlC-Cr2AlC

This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…

Calculation of phase diagrams is one of the fundamental tools in alloy design---more specifically under the framework of Integrated Computational Materials Engineering. Uncertainty quantification of phase diagrams is the first step required…

Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…

High-through computational thermodynamic approaches are becoming an increasingly popular tool to uncover novel compounds. However, traditional methods tend to be limited to stability predictions of stoichiometric phases at absolute zero.…

The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…

MAX phases are used on an industrial scale in the transportation, armour, and furnace development sectors, among others. However, data on the dynamical properties of these materials under varying temperature and pressure conditions are rare…

Phase equilibria in the Al-Ti-Nb-Zr-Ta refractory complex concentrated alloy system were investigated using a high throughput experimental approach. A pseudo-ternary section of the quinary compositional space was prepared by a honeycomb…

We have studied thermodynamics of the Mg-B system with the modeling technique CALPHAD using a computerized optimization procedure. Temperature-composition, pressure-composition, and pressure-temperature phase diagrams under different…

Using a synergistic combination of experimental and computational methods, we shed light on the unusual solubility of (Cr,Ti)3AlC2 MAX phase, showing that it may accommodate Cr only at very low concentrations (<2at%) or at the exact…

Engineering alloys generally exhibit multi-phase microstructures. For simulating their microstructure evolution during solid-state phase transformation, CALPHAD-guided multi-phase-field models coupled with micro-mechanics have proven to be…

Thermodynamic descriptions of all binaries within the Cr-Fe-Mo-Nb-Ni system have been complied and, where necessary, remodeled. Notably, the Cr-Fe and Fe-Mo systems have been remodeled using comprehensive sublattice models for the…

A theoretical study of Mo2TiAlC2 compound belonging to the MAX phases has been performed by using the firstprinciples pseudopotential plane-wave method within the generalized gradient approximation. We have calculated the structural,…

The Zr-based MAX phases have attracted considerable attention for their outstanding irradiation behavior and high neutron transparency relevant to nuclear power generation technologies. In spite of increased understanding of physical…

Significant discrepancies have been observed and discussed on the lattice stability of Cr between the predictions from the ab initio calculations and the CALPHAD approach. In the current work, we carefully examined the possible structures…

The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density functional theory (DFT).

Phase diagram of Np-U-Zr, a key ternary alloy system of relevance for metallic nuclear fuels, is still largely undetermined. Here a thermodynamic model for the Np-U-Zr system is developed based on Muggianu extrapolation of our models for…

First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In accord with…

Researchers attributed the orderly arranged nanoscale phases observed in many multi-principal element alloys (MPEAs) to spinodal/spinodal-mediated phase transformation pathways. However, spinodal decomposition is not well understood in…

The elastic properties and lattice dynamics of Ti$_2$AlC, Ti$_2$AlN, Ti$_2$GaC, Ti$_2$GaN, Ti$_2$PbC, Ti$_2$CdC and Ti$_2$SnC have been investigated using the density functional theory within the generalized gradient approximations as…

We further develop a recently introduced phase-field model of rapid alloy solidification [Ji et al., PRL 2023]. This model utilizes enhanced solute diffusivity within the spatially diffuse interface region to quantitatively capture solute…