Publication

Molecular dynamics modelling of radiation defects in ferromagnetic alpha-iron

2007
Journal Articles

Abstract

The need to perform large-scale molecular dynamics simulations of radiation defects in ferritic steels has stimulated the recent development of a 'magnetic' interatomic potential for body-centred cubic alpha-iron [1,2]. Here we describe the first application of the new method to molecular dynamics modelling of radiation defects. We investigate the magneto-elastic fields of defects and study their thermally activated migration. We propose that the origin of the low-temperature (T

Official source

https://infoscience.epfl.ch/entities/publication/5190cc99-9c17-4db4-afb6-044a7279fe8f

About this result

This page is automatically generated and may contain information that is not correct, complete, up-to-date, or relevant to your search query. The same applies to every other page on this website. Please make sure to verify the information with EPFL's official sources.

Graph Chat

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

2007
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/5190cc99-9c17-4db4-afb6-044a7279fe8f

About this result

Related concepts (32)

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

Steel

Steel is an alloy of iron and carbon with improved strength and fracture resistance compared to other forms of iron. Many other elements may be present or added. Stainless steels, which are resistant to corrosion and oxidation, typically need an additional 11% chromium. Because of its high tensile strength and low cost, steel is used in buildings, infrastructure, tools, ships, trains, cars, bicycles, machines, electrical appliances, furniture, and weapons. Iron is the base metal of steel.

Molecular modelling

Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.

Related publications (29)

Molecular dynamics modelling of radiation defects in ferromagnetic alpha-iron

Chat with Graph Search

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Efficient and insightful descriptors for representing molecular and material space

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach