Work function and cohesion properties of W-Fe interfaces

Q. Q. Ren; J. L. Fan; H. R. Gong

doi:10.1016/j.matlet.2015.01.082

Work function and cohesion properties of W-Fe interfaces

Q. Q. Ren, J. L. Fan, H. R. Gong

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

23 Scopus citations

Abstract

First principles calculations are used to systematically investigate two kinds of experimentally observed W-Fe interfaces, i.e., W/Fe (deposition of W on Fe) and Fe/W (deposition of Fe on W). It is found that the W/Fe interfaces possess higher work functions and are more eligible for corrosion resistance. Calculations also reveal that the interface orientation of (100) has higher interface strength and is thermally more stable with lower interface energy than the (110) counterpart, which seem good for the performance and lifetime of various W-Fe products. Moreover, the charge transfers and density of states would give a deep understanding of the cohesion properties of various W-Fe interfaces.

Original language	English
Pages (from-to)	205-208
Number of pages	4
Journal	Materials Letters
Volume	145
DOIs	https://doi.org/10.1016/j.matlet.2015.01.082
State	Published - Apr 15 2015
Externally published	Yes

Funding

This research work was supported by Research of ITER Tungsten Divertor Technology (No. 2011GB110002 ), Key Project of ITER of Ministry of Science and Technology of the People׳s Republic of China (No. 2014GB115000 ), and Central South University Free Exploration Program for postgraduates (No.: 2014zzts176 ). Thanks to the support from National Supercomputer Center in Guangzhou.

Keywords

First principles calculation
Interfaces
Simulation and modeling
W-Fe

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10.1016/j.matlet.2015.01.082

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title = "Work function and cohesion properties of W-Fe interfaces",

abstract = "First principles calculations are used to systematically investigate two kinds of experimentally observed W-Fe interfaces, i.e., W/Fe (deposition of W on Fe) and Fe/W (deposition of Fe on W). It is found that the W/Fe interfaces possess higher work functions and are more eligible for corrosion resistance. Calculations also reveal that the interface orientation of (100) has higher interface strength and is thermally more stable with lower interface energy than the (110) counterpart, which seem good for the performance and lifetime of various W-Fe products. Moreover, the charge transfers and density of states would give a deep understanding of the cohesion properties of various W-Fe interfaces.",

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AU - Ren, Q. Q.

AU - Fan, J. L.

AU - Gong, H. R.

PY - 2015/4/15

Y1 - 2015/4/15

N2 - First principles calculations are used to systematically investigate two kinds of experimentally observed W-Fe interfaces, i.e., W/Fe (deposition of W on Fe) and Fe/W (deposition of Fe on W). It is found that the W/Fe interfaces possess higher work functions and are more eligible for corrosion resistance. Calculations also reveal that the interface orientation of (100) has higher interface strength and is thermally more stable with lower interface energy than the (110) counterpart, which seem good for the performance and lifetime of various W-Fe products. Moreover, the charge transfers and density of states would give a deep understanding of the cohesion properties of various W-Fe interfaces.

AB - First principles calculations are used to systematically investigate two kinds of experimentally observed W-Fe interfaces, i.e., W/Fe (deposition of W on Fe) and Fe/W (deposition of Fe on W). It is found that the W/Fe interfaces possess higher work functions and are more eligible for corrosion resistance. Calculations also reveal that the interface orientation of (100) has higher interface strength and is thermally more stable with lower interface energy than the (110) counterpart, which seem good for the performance and lifetime of various W-Fe products. Moreover, the charge transfers and density of states would give a deep understanding of the cohesion properties of various W-Fe interfaces.

KW - First principles calculation

KW - Interfaces

KW - Simulation and modeling

KW - W-Fe

UR - https://www.scopus.com/pages/publications/84922511260

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DO - 10.1016/j.matlet.2015.01.082

M3 - Article

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SN - 0167-577X

VL - 145

SP - 205

EP - 208

JO - Materials Letters

JF - Materials Letters

ER -

Work function and cohesion properties of W-Fe interfaces

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Keywords

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