Surface gradients in cemented carbides from first-principles-based multiscale modeling: Atomic diffusion in liquid Co

Walbrühl, MartinKTH,Materialvetenskap,Royal Institute of Technology, Department of Materials Science and Engineering, Stockholm (författare)

Surface gradients in cemented carbides from first-principles-based multiscale modeling : Atomic diffusion in liquid Co

QC 20170619
The kinetic modeling of cemented carbides, where Co is used as binder element, requires a detailed diffusion description. Up to now, no experimental self- or impurity diffusion data for the liquid Co system have been available. Here we use the fundamental approach based on ab initio molecular dynamics simulations to assess diffusion coefficients for the liquid Co system, including six solute elements. Our calculated Co self-diffusion coefficients show good agreement with the estimates that have been obtained using scaling laws from the available literature data. To validate the modeling method, we performed one set of calculations for liquid Ni self-diffusion, where experimental data are available, showing good agreement between theory and experiments. The computed diffusion data were used in subsequent DICTRA simulations to model the gradient formation in cemented carbide systems. The results based on the new diffusion data allows for correct predictions of the gradient thickness.

TEKNIK OCH TEKNOLOGIER Materialteknik Metallurgi och metalliska material hsv//swe
ENGINEERING AND TECHNOLOGY Materials Engineering Metallurgy and Metallic Materials hsv//eng
Ab initio molecular dynamics
Cemented carbides
DICTRA
Diffusion
ICME
Liquid co
Calculations
Carbide tools
Carbides
Diffusion in liquids
Diffusion in solids
Liquids
Molecular dynamics
Materialvetenskap

Blomqvist, A.Sandvik Coromant R & D (författare)
Korzhavyi, Pavel A.,1966-KTH,Materialvetenskap,Royal Institute of Technology, Department of Materials Science and Engineering, Stockholm(Swepub:kth)u17nfa0i (författare)
Araujo, Carlos MoysesUppsala universitet,Materialteori(Swepub:uu)camar637 (författare)
KTHMaterialvetenskap (creator_code:org_t)

Ingår i:International journal of refractory metals & hard materials: Elsevier66, s. 174-1790263-4368

Av författaren/redakt...: Walbrühl, Martin; Blomqvist, A.; Korzhavyi, Pavel ...; Araujo, Carlos M ...

Om ämnet

TEKNIK OCH TEKNOLOGIER: TEKNIK OCH TEKNO ...; och Materialteknik; och Metallurgi och m ...

Av lärosätet: Kungliga Tekniska Högskolan; Karlstads universitet; Uppsala universitet

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