We construct an interatomic potential for the Ni-Al system within the embedded-atom method formalism. The potential is based on previously developed accurate potentials for pure Ni and Al. The cross-interactions are fitted to experimental cohesive energy, lattice parameter and elastic constants of B2-NiAl, as well as to ab initio formation energies of several real or imaginary intermetallic compounds with different crystal structures and chemical compositions. The potential accurately reproduces a variety of physical properties of the NiAl and Ni3Al phases, and shows reasonable agreement with experimental and ab initio data for phase stability across the Ni-Al phase diagram. Most of the properties reproduced by the new potential were not involved in the fitting process, which demonstrates its excellent transferability. Advantages and certain weaknesses of the new potential in comparison with other existing potentials are discussed in detail. The potential is expected to be especially suitable for simulati...

Development of an interatomic potential for the Ni-Al system

database that includes both experimental properties of B2-NiAl and a large set of structural energies generated by ab initio calculations. Additional ab initio data, not included in the fitting database, are used to test the potential. The fitting database samples a large area of configuration space in order to enhance the transferability of the obtained potential. The potential proposed in this work can be used effectively in atomistic simulations of plastic deformation, fracture, and especially atomic disorder and diffusion. It is designed to be particularly reliable in high-temperature simulations of B2-NiAl using molecular dynamics and Monte Carlo methods.

/pdf/embedded-atom-potential-for-b2-nial-2f0kqfc7th.pdf

Embedded-atom potential for B2-NiAl

A nanoscale mechanism of hydrogen embrittlement in metals

For $\mathrm{NiAl}$ microalloyed by ternary elements $X=\mathrm{Cr},\mathrm{Mo},\mathrm{Ti},\mathrm{Ga}$ an ab initio density, functional approach is applied to study aspects of ductilization. By placing the alloying elements in the cleavage or slip interface planes brittle cleavage and generalized stacking fault energies are calculated for (100) and (110) interfaces. Based on two different criteria for ductile behavior our results propose that Mo and in particular Cr are promising candidates for improving ductilization of $\mathrm{NiAl}\text{\ensuremath{-}}X$ alloys.

Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga

Using first principles electronic structure methods, we calculate the effects of boron impurities in bulk copper and at surfaces and grain boundaries. We find that boron segregation to the $\ensuremath{\Sigma}5(310)[001]$ grain boundary should strengthen the boundary up to 1.5 ML coverage $(15.24\phantom{\rule{0.3em}{0ex}}\mathrm{at.}∕{\mathrm{nm}}^{2})$. The maximal effect is observed at 0.5 ML and corresponds to boron atoms filling exclusively grain boundary interstices. In copper bulk, B causes significant distortion both in interstitial and regular lattice sites, for which boron atoms are either too big or too small. The distortion is compensated to a large extent when the interstitial and substitutional boron combine together to form a strongly bound dumbbell. Our prediction is that bound boron impurities should appear in a sizable proportion if not dominate in most experimental conditions. A large discrepancy between calculated heats of solution and experimental terminal solubility of B in Cu is found, indicating either a significant failure of the density functional approach or, more likely, strongly overestimated solubility limits in the existing B-Cu phase diagram.

/pdf/boron-in-copper-a-perfect-misfit-in-the-bulk-and-cohesion-4dsxxh9iv4.pdf

Boron in copper: A perfect misfit in the bulk and cohesion enhancer at a grain boundary

First-principles determination of the tensile and slip energy barriers for B2 NiAl and FeAl

Handle everyday research tasks with reliable, citation-backed results

Your personal Research Agent to handle research tasks with citation-backed results

Popular Tasks used by Researchers

How can I help with your research?

Meet SciSpace

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

Lu Jun Chen

Author Tools

Chat about Author

Papers

First-principles determination of the tensile and slip energy barriers for B2 NiAl and FeAl