Related papers: Effects of the local chemical environment on vacan…
The emergent multi-principal element alloys (MPEAs) provide a vast compositional space to search for novel materials for technological advances. However, how to efficiently identify optimal compositions from such a large design space for…
Many of the purported virtues of Multi-Principal Element Alloys (MPEAs), such as corrosion, high-temperature oxidation and irradiation resistance, are highly sensitive to vacancy diffusivity. Similarly, solute interdiffusion is governed by…
Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structure stability and increased resistance to radiation damage. Despite sensitivity of mechanical behavior to…
Multi-principal element alloys (MPEAs), also known as high-entropy alloys, have garnered significant interest across many applications due to their exceptional properties. Equilibrium vacancy concentrations in MPEAs influence diffusion and…
Vacancy-mediated diffusion in multi-principal element alloys (MPEAs) remains poorly understood. Existing computational methods face challenges in connecting electronic structure to macroscopic transport coefficients due to the large number…
The exceptional combination of strength and ductility in multi-component alloys is often attributed to the interaction of dislocations with the various solute atoms in the alloy. To study these effects on the mechanical properties of such…
Understanding atomic hydrogen (H) diffusion in multi-principal element alloys (MPEAs) is essential for advancing clean energy technologies such as H transport, storage, and nuclear fusion applications. However, the vast compositional space…
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…
This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are derived from density functional theory (DFT) calculations and…
Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. Local chemical complexity in compositionally complex alloys poses challenges for…
Accurate prediction of vacancy migration energy barriers, $\Delta E_a$, in multi-component alloys is extremely challenging yet critical for the development of diffusional transformation kinetics needed to model alloy behavior in many…
Manipulating point defects for tailored macroscopic properties remains a formidable challenge in materials science. This study demonstrates a proof-of-principle for a universal law involving element Mn, significantly enhancing vacancy…
The vacancy concentration at finite temperatures is studied for a series of (CoCrFeMn)$_{1-x_\mathrm{Ni}}$Ni$_{x_\mathrm{Ni}}$ alloys by grand-canonical Monte-Carlo (MC) simulations. The vacancy formation energies are calculated from a…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
There is intense interest in uncovering design rules that govern the formation of various structural phases as a function of chemical composition in multi-principal element alloys (MPEAs). In this paper, we develop a machine learning (ML)…
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…
Recent advances in machine learning have become increasingly popular in the applications of phase transitions and critical phenomena. By machine learning approaches, we try to identify the physical characteristics in the two-dimensional…
Vacancy engineering, the intentional control of atomic-scale vacancies in metals and alloys, is emerging as a powerful yet underexplored strategy for tailoring microstructures and optimizing performance across diverse applications. By…
Vacancies play a pivotal role in determining the physical and chemical properties of materials. Introducing vacancies into two-dimensional (2D) materials offers a promising strategy for developing high-performance electrode materials for…
Controlling microstructure in fusion-based metal additive manufacturing (AM) remains a challenge due to numerous parameters directly impacting solidification conditions. Multiprincipal element alloys (MPEAs) offer a vast compositional…