Cohesion properties of carbon-tungsten interfaces

Q. Q. Ren; D. Y. Dang; H. R. Gong; J. L. Fan; Y. M. Zhao

doi:10.1016/j.carbon.2014.11.031

Cohesion properties of carbon-tungsten interfaces

Q. Q. Ren, D. Y. Dang, H. R. Gong, J. L. Fan, Y. M. Zhao

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

First principles calculation reveals that the density functional dispersion correction (DFT-D2) method, instead of generalized gradient approximation (GGA) and local density approximation (LDA), should be appropriate to reflect various properties of W-C interfaces, and that the C/W interface (deposition of C on W) possesses higher interface strength and lower interface energy than the W/C interface (deposition of W on C). Calculations also show that compared with the W/C interface, a stronger chemical bonding is formed in the C/W interface with lower W-C bond length as well as bigger charge transfers between C and W atoms. In addition, it is also found that the WC carbide should be more easily formed in the C/W interface than that in the W/C interface. The calculated results are in good agreement with experimental observations in the literature.

Original language	English
Pages (from-to)	100-105
Number of pages	6
Journal	Carbon
Volume	83
DOIs	https://doi.org/10.1016/j.carbon.2014.11.031
State	Published - Mar 1 2015
Externally published	Yes

Funding

This research work is supported by Research of ITER Tungsten Divertor Technology (No.: 2011GB110002 ), Key Project of ITER of Ministry of Science and Technology of China (No.: 2014GB115000 ), and Central South University Free Exploration Program for postgraduates (No.: 2014zzts176 ).

Funders	Funder number
Central South University Free Exploration Program for postgraduates	2014zzts176
Ministry of Science and Technology of China	2014GB115000

Access to Document

10.1016/j.carbon.2014.11.031

Cite this

@article{e2264956a08641f49a3811d8e32f4518,

title = "Cohesion properties of carbon-tungsten interfaces",

abstract = "First principles calculation reveals that the density functional dispersion correction (DFT-D2) method, instead of generalized gradient approximation (GGA) and local density approximation (LDA), should be appropriate to reflect various properties of W-C interfaces, and that the C/W interface (deposition of C on W) possesses higher interface strength and lower interface energy than the W/C interface (deposition of W on C). Calculations also show that compared with the W/C interface, a stronger chemical bonding is formed in the C/W interface with lower W-C bond length as well as bigger charge transfers between C and W atoms. In addition, it is also found that the WC carbide should be more easily formed in the C/W interface than that in the W/C interface. The calculated results are in good agreement with experimental observations in the literature.",

author = "Ren, {Q. Q.} and Dang, {D. Y.} and Gong, {H. R.} and Fan, {J. L.} and Zhao, {Y. M.}",

year = "2015",

month = mar,

day = "1",

doi = "10.1016/j.carbon.2014.11.031",

language = "English",

volume = "83",

pages = "100--105",

journal = "Carbon",

issn = "0008-6223",

publisher = "Elsevier",

}

TY - JOUR

T1 - Cohesion properties of carbon-tungsten interfaces

AU - Ren, Q. Q.

AU - Dang, D. Y.

AU - Gong, H. R.

AU - Fan, J. L.

AU - Zhao, Y. M.

PY - 2015/3/1

Y1 - 2015/3/1

N2 - First principles calculation reveals that the density functional dispersion correction (DFT-D2) method, instead of generalized gradient approximation (GGA) and local density approximation (LDA), should be appropriate to reflect various properties of W-C interfaces, and that the C/W interface (deposition of C on W) possesses higher interface strength and lower interface energy than the W/C interface (deposition of W on C). Calculations also show that compared with the W/C interface, a stronger chemical bonding is formed in the C/W interface with lower W-C bond length as well as bigger charge transfers between C and W atoms. In addition, it is also found that the WC carbide should be more easily formed in the C/W interface than that in the W/C interface. The calculated results are in good agreement with experimental observations in the literature.

AB - First principles calculation reveals that the density functional dispersion correction (DFT-D2) method, instead of generalized gradient approximation (GGA) and local density approximation (LDA), should be appropriate to reflect various properties of W-C interfaces, and that the C/W interface (deposition of C on W) possesses higher interface strength and lower interface energy than the W/C interface (deposition of W on C). Calculations also show that compared with the W/C interface, a stronger chemical bonding is formed in the C/W interface with lower W-C bond length as well as bigger charge transfers between C and W atoms. In addition, it is also found that the WC carbide should be more easily formed in the C/W interface than that in the W/C interface. The calculated results are in good agreement with experimental observations in the literature.

UR - http://www.scopus.com/inward/record.url?scp=84916886717&partnerID=8YFLogxK

U2 - 10.1016/j.carbon.2014.11.031

DO - 10.1016/j.carbon.2014.11.031

M3 - Article

AN - SCOPUS:84916886717

SN - 0008-6223

VL - 83

SP - 100

EP - 105

JO - Carbon

JF - Carbon

ER -

Cohesion properties of carbon-tungsten interfaces

Abstract

Funding

Access to Document

Other files and links

Fingerprint

Cite this