kth.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2021 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 125, no 6, p. 3631-3639Article in journal (Refereed) Published
Abstract [en]

To understand the observed wear in WC/Co tools during machining of Ti-alloys, it is important to know which interfaces are present in the tool-workpiece contact zone. It has been shown that WC grains in contact with the workpiece form a C depleted layer consisting of BCC W, and as such, knowledge of which WC/W interfaces can be expected and which interfaces can be used as starting points for further computations are of great importance. Here, this is studied by the systematic construction of interfaces and evaluation of the work of adhesion and interfacial energies of 60,000 unique interfaces spread across six different interface systems made up of the basal and prismatic surfaces of WC and the low index surfaces of BCC W. Calculations are made using a classical approach in LAMMPS as well as subset analysis using first principles in VASP (Vienna Ab Initio Simulation Package). The results show trends as functions of strain and system size giving a large-scale overview of this system and finding the energetically preferred interface combination to be the type-I, W-terminated prismatic WC surface against the [110] surface of BCC W.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2021. Vol. 125, no 6, p. 3631-3639
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-292271DOI: 10.1021/acs.jpcc.0c11485ISI: 000621429000038Scopus ID: 2-s2.0-85100646680OAI: oai:DiVA.org:kth-292271DiVA, id: diva2:1541492
Note

QC 20210401

Available from: 2021-04-01 Created: 2021-04-01 Last updated: 2022-06-25Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Blomqvist, AndreasAhuja, Rajeev

Search in DiVA

By author/editor
Blomqvist, AndreasAhuja, Rajeev
By organisation
Materials Science and Engineering
In the same journal
The Journal of Physical Chemistry C
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 56 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf