相关论文: Thermodynamics of stacking faults and phase stabil…
Starting from a semi-empirical potential designed for Cu, we developed a series of potentials that provide essentially constant values of all significant (calculated) materials properties except for the intrinsic stacking fault energy,…
Co-based superalloys in the Co-Al-W system exhibit coherent L12 Co3(Al,W) \gamma' precipitates in an fcc Co \gamma matrix, analogous to Ni3Al in Ni-based systems. Unlike Ni3Al however, experimental observations of Co3(Al,W) suggest that it…
Stacking fault energy (SFE) plays an important role in deformation mechanisms and mechanical properties of face-centered cubic (fcc) metals and alloys. In metastable fcc alloys, the SFEs determined from density functional theory (DFT)…
The relative stability of SiC polytypes, changing with temperature, has been considered a paradox for about thirty years, due to discrepancies between theory and experiments. Based on ab-initio calculations including van der Waals…
The primary factors controlling defect stability in phase-field crystal (PFC) models are examined, with illustrative examples involving several existing variations of the model. Guidelines are presented for constructing models with stable…
The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations.…
The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in…
We study the effect of Stacking Fault Energy (SFE) on the deformation behaviour of copper and copper-aluminium alloys using Molecular Dynamics (MD) simulation. We find that both yield stress and the magnitude of stress drop at yield…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
Based on first-principles calculations, we explored the interplay between stacking effect and electron-electron correlation in the layered vdW material of bulk 1T-NbS2 with a 2D charge density wave (CDW) order. Without considering the…
In general, with the addition of solutes, the yield strength of alloys is expected to increase and this phenomenon is known as solid solution strengthening. However, reports on the ``anomalous'' softening with alloying additions are not…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
We examine the competition between the charge-density wave (CDW) instability and the excitonic condensate (EC) in spatially separated layers of electrons and holes. The CDW and the EC order parameters (OPs), described by two different…
SiC polytypes have been studied for decades, both experimentally and with atomistic simulations, yet no consensus has been reached on the factors that determine their stability and growth. Proposed governing factors are…
Stacking fault energy (SFE) is of the most critical microstructure attribute for controlling the deformation mechanism and optimizing mechanical properties of austenitic steels, while there are no accurate and straightforward computational…
A systematic study of the compression creep properties of a single-crystalline Co-base superalloy (Co-9Al-7.5W-2Ta) was conducted at 950 {\deg}C, 975 {\deg}C and 1000 {\deg}C to reveal the influence of temperature and the resulting…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
Cobalt-based alloys with {\gamma}/{\gamma}' microstructures have the potential to become the next generation of superalloys, but alloy compositions and processing steps must be optimized to improve coarsening, creep, and rafting behavior.…
We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach relies on an extension of the alloy cluster expansion to…
CoPt nanoparticle catalysts are integral to commercial fuel cells. Such systems are prohibitive to fully characterize with electronic structure calculations. Machine-learned potentials offer a scalable solution; however, such potentials are…