相关论文: Phase-Field Modelling of Transformation Pathways a…
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…
Diffusion in ternary, multiphase systems was studied theoretically and experimentally in Ni-Cr-Al system at 1200C. The samples were prepared by the multiple method. It has been shown that the method allows obtaining good quality, planar,…
While first-principles methods have been successfully applied to characterize individual properties of multi-principal element alloys (MPEA), their use to search for optimal trade-offs between competing properties is hampered by high…
Multi principal element alloys (MPEAs) comprise a unique class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study, a high corrosion resistance. In the…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…
Many time-dependent deformation processes at elevated temperatures produce significant concurrent microstructure changes that can alter the mechanical properties in a profound manner. Such microstructure evolution is usually absent in…
We report the results of high-field, low-temperature MuSR measurements of the quasi two-dimensional organic superconductors \k{appa}-(ET)2Cu(NCS)2 and \k{appa}-(ET)2Cu[N(CN)2]Br. The MuSR lineshapes for these compounds indicate the…
Properties of Pb(Zr_{1-x}Ti_x)O_3 (PZT) for compositions x near the morphotropic phase boundary and under an electric field are simulated using an ab-initio based approach. Applying an electric field of [111] orientation to tetragonal PZT…
Despite the technological significance of the tetragonal PbTiO3 for the piezoelectric transducer industry, its high pressure behaviour is quite controversial as two entirely different scenarios, involving pressure induced (1) morphotropic…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
Alfven Eigenmodes (AE) can be destabilized during ITER discharges driven by neutral beam injection (NBI) energetic particles (EP) and alpha particles. The aim of the present study is to analyze the AE stability of different ITER operation…
Segregation engineering has emerged as a promising pathway towards designing thermally stable nanocrystalline alloys with enhanced mechanical properties. However, the compositional and processing space for solute stabilized microstructures…
For multi-stage, displacive structural transitions we present a general framework that accounts for various intermediate modulated phases, elastic constant, phonon and related thermodynamic anomalies. Based on the presence or absence of…
The issues related to the structure refinement of Pb(ZrxTi1-x)O3 (PZT) solid solutions are discussed. Particular attention is paid on the modelling of the co-existing phases in the vicinity of the morphotropic phase boundary (MPB), where…
The mechanisms of dislocation/precipitate interaction were studied by means of discrete dislocation dynamics within a multiscale approach. Simulations were carried out using the discrete continuous method in combination with a fast Fourier…
We propose structure models of the unique long-period stacking/order (LPSO) phases formed in the Mg-Zn-RE alloys, based on Z-contrast scanning transmission electron microscopy (STEM) observations and first-principles calculations. The LPSO…
Precipitation hardening, which relies on a high density of intermetallic precipitates, is a commonly utilized technique for strengthening structural alloys. Structural alloys are commonly strengthened through a high density of small size…
Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…
Precipitation strengthening is one of the most effective methods to design alloys with the desired combination of strength and ductility. The main mechanism of strengthening is generally known to be the interaction between dislocations and…
The influence of different types of precipitates (either Guinier-Preston zones, $\theta''$ or $\theta'$) on the critical resolved shear stress and strain hardening was determined by means of micropillar compression tests in an Al - 4 wt. \%…