相关论文: Ab initio study of phosphorus effect on vacancy-me…
Understanding the structure and dynamics of Earth's inner core is essential for constraining its composition, thermal evolution, and seismic properties. Silicon is a probable major component of Earth's core. Using first-principles molecular…
Hydrogen embrittlement (HE) in austenitic stainless steels is advanced by hydrogen enhanced localized plasticity (HELP), typically accompanied by a transition from homogeneous to localized slip. Short-range order (SRO) in face-centered…
This study employed hybrid Monte Carlo Molecular Dynamics simulations to investigate the short-range ordering behavior of Ni-based superalloys doped with boron or carbon. The simulations revealed that both boron and carbon dissociated from…
The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description. The low temperature EOSs of Ni-Al alloys on FCC and BCC lattices are…
Using ab initio calculations and special quasirandom structures, we have characterized the distribution of defect formation energy and migration barrier in Ni-based solid-solution alloys: Ni_{0.5}Co_{0.5}, Ni_{0.5}Fe_{0.5}, Ni_{0.8}Fe_{0.2}…
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how the CMST is appropriate in order to describe the impurity diffusion behavior mediated by a…
We have developed a methodology to study the thermodynamics of order-disorder transformations in n-component substitutional alloys that combines nonequilibrium methods, which can efficiently compute free energies, with Monte Carlo…
Using a combination of density-functional perturbation theory and the itinerant coherent potential approximation, we study the effects of atomic relaxation on the inelastic incoherent neutron scattering cross sections of disordered…
NiCoCr middle-entropy alloy is known for its exceptional strength at both low and elevated operating temperatures. Mechanical properties of NiCoCr-based alloys are affected by certain features of the energy landscape, such as the energy…
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how CMST is appropriate in order to describe the impurity diffusion behavior mediated by a vacancy…
Compositionally complex alloys hold the promise of simultaneously attaining superior combinations of properties, such as corrosion resistance, light-weighting, and strength. Achieving this goal is a challenge due in part to a large number…
We developed and tested an approach for predicting trends for efficient hot carrier generation among disordered metal alloys. We provide a simple argument for the importance of indirect transitions in the presence of disorder, thus…
What determines precipitate morphologies in co-precipitating alloy systems? We focus on alloys of two precipitating phases, with precipitates of the fast-precipitating phase acting as heterogeneous nucleation sites for a second phase…
To explain the effect of electron density saturation at high phosphorus concentrations the model of negatively charged phosphorus clusters was compared with the experimental data. A number of negatively charged clusters incorporating a…
Chemical short-range order (CSRO), a form of nanoscale special atom arrangement, has been found to significantly alter material properties such as dislocation motion and defect dynamics in various alloys. Here, we use Fe-Ni-Cr alloys to…
The order-disorder transition in Ni-Al alloys under irradiation represents an interplay between various re-ordering processes and disordering due to thermal spikes generated by incident high energy particles. Typically, ordering in enabled…
This work demonstrates the development of a strong and ductile medium entropy alloy by employing conventional alloying and thermomechanical processing to induce partial recrystallization (PR) and precipitation strengthening in the…
Vacancy is known to play a critical role in solid state diffusion and determine many properties of the materials. We report a proof-of-principle result on Mn in the role of tuning vacancy diffusion by an anomalous Friedel Oscillations…
Neutron irradiation tends to promote disorder in ordered alloys through the action of the thermal spikes that it generates, while simultaneously introducing point defects and defect clusters. As they migrate, these point defects will…
An increase of the critical resolved shear stress of Invar alloys (Invar hardening) with a lowering temperature is explained. The effect is caused by a growth of the exchange interaction between dangling $d$-electron states of dislocation…