Abstract/Details

Investigation on the mechanism of wear of single crystal diamond tool in nanometric cutting of iron using molecular dynamics (MD) and the development of generalized potential energy surfaces (GPES) based on ab initio calculations


2009 2009

Other formats: Order a copy

Abstract (summary)

Scope and method of study. Diamond, the hardest of all materials known, undergoes severe wear in the machining of iron. This is because of the strong chemical affinity of iron towards carbon. However, the micro-mechanisms of wear are not well understood. A review of literature indicates graphitization of diamond as the leading cause of wear. Lack of direct evidence led us to investigate the wear mechanism of diamond in the machining of pure iron by MD simulations.

Findings and conclusions. In this investigation, the role of iron in the wear of diamond was established. MD simulations of nanometric cutting were conducted at 100 m s−1. It has been shown that diamond initially graphitizes and subsequently reacts with iron to form iron carbide, thus confirming the plausible mechanism proposed some 30 years ago. Central to atomistic simulations is the potential energy surfaces (PES). In this investigation, we have advanced two methods for the development of PES. The first involves modification of the parameters in the existing analytical functional forms, such as Tersoff potential, and the second method involves the development of generalized PES independent of any specific functional form using ab initio calculations, many body expansion, and neural networks. These methods were developed so that PES for different materials can be obtained.

Indexing (details)


Subject
Mechanical engineering;
Nanoscience;
Materials science
Classification
0548: Mechanical engineering
0565: Nanoscience
0794: Materials science
Identifier / keyword
Social sciences; Applied sciences; Ab initio quantum; Diamond; Graphitization; Molecular dynamics; Nanometric cutting; Neural network; Potential energy surface; Wear of diamond tool
Title
Investigation on the mechanism of wear of single crystal diamond tool in nanometric cutting of iron using molecular dynamics (MD) and the development of generalized potential energy surfaces (GPES) based on ab initio calculations
Author
Narulkar, Rutuparna
Number of pages
213
Publication year
2009
Degree date
2009
School code
0664
Source
DAI-B 71/02, Dissertation Abstracts International
Place of publication
Ann Arbor
Country of publication
United States
ISBN
9781109618358
Advisor
Komanduri, Ranga
Committee member
Bukkapatnam, Satish; Delahoussaye, Ronald D.; Lucca, Don A.; Raff, Lionel M.
University/institution
Oklahoma State University
Department
Mechanical Engineering
University location
United States -- Oklahoma
Degree
Ph.D.
Source type
Dissertations & Theses
Language
English
Document type
Dissertation/Thesis
Dissertation/thesis number
3390930
ProQuest document ID
305085572
Copyright
Database copyright ProQuest LLC; ProQuest does not claim copyright in the individual underlying works.
Document URL
http://search.proquest.com/docview/305085572
Access the complete full text

You can get the full text of this document if it is part of your institution's ProQuest subscription.

Try one of the following:

  • Connect to ProQuest through your library network and search for the document from there.
  • Request the document from your library.
  • Go to the ProQuest login page and enter a ProQuest or My Research username / password.