Related papers: Vacancy Engineering in Metals and Alloys
We report first-principles calculations which demonstrate that vacancies can combine with hydrogen impurities in bulk aluminum and play a crucial role in the embrittlement of this prototypical ductile solid. Our studies of hydrogen-induced…
In this work, the spallation processes in the ductile metals are systematically discussed in theory. By employing the phase transition theory and non-equilibrium transport theory, the spallation processes of ductile metals under dynamic…
Vacuum quantum fluctuations are an inescapable and fundamental feature of modern physics. By integrating cavity-enhanced or surface-modified vacuum quantum fluctuations with low-dimensional materials, a new paradigm-vacuumronics-emerges,…
In contrast to bulk materials, nanoscale crystal growth is critically influenced by size- and shape-dependent properties. However, it is challenging to decipher how stoichiometry, in the realm of mixed-valence elements, can act to control…
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…
A formalism for the vacancy formation energies in random alloys within the single-site mean-filed approximation, where vacancy-vacancy interaction is neglected, is outlined. It is shown that the alloy configurational entropy can…
MAX phases have attracted increased attention due to their unique combination of ceramic and metallic properties. Point-defects are known to play a vital role in the structural, electronic and transport properties of alloys in general and…
Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade, the prevalence of metastable defect geometries and their…
Recent experiments by Kiritani et al. have revealed a surprisingly high rate of vacancy production during high-speed deformation of thin foils of fcc metals. Virtually no dislocations are seen after the deformation. This is interpreted as…
Defect engineering has brought about a unique level of control for Si-based semiconductors, leading to the optimization of various opto-electronic properties and devices. With regard to perovskite transition metal oxides, oxygen vacancies…
Interaction of vacancies with grain boundaries (GBs) is involved in many processes occurring in materials, including radiation damage healing, diffusional creep, and solid-state sintering. We analyze a model describing a set of processes…
Due to the relatively low formation energies and highly mobile characteristics of atomic vacancies in phosphorene, understanding their evolutions becomes crucial for its structural integrity, chemical activities and applications. Herein, by…
Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both…
Vacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond models, we identify an anomalous thermodynamic inversion on…
We present results of kinetic lattice Monte Carlo (KLMC) simulations of substitutional arsenic diffusion in silicon mediated by lattice vacancies. Large systems are considered, with 1000 dopant atoms and long range \textit{ab initio}…
In the last decade there has been a breakthrough in the construction of theories leading to models for the simulation of atomic scale processes in steel. In this paper the theory is described and developed and used to demonstrate…
Electronic structure calculations at macroscopic scales are employed to investigate the crucial role of a defect-core in the energetics of vacancies in aluminum. We find that vacancy core-energy is significantly influenced by the state of…
This work examines how AI, especially agentic systems, is being adopted in engineering and manufacturing workflows, what value it provides today, and what is needed for broader deployment. This is an exploratory and qualitative…
The diffusion of monovacancies in gold has been studied by computer simulation. Multiple jumps have been found to play a central role in the atomic dynamics at high temperature, and have been shown to be responsible for an upward curvature…
Reversible conversion over multi-million-times in bond types between metavalent and covalent bonds becomes one of the most promising bases for universal memory. As the conversions have been found in metastable states, extended category of…