Cohesion properties of W/La2O3 interfaces from first principles calculation

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

doi:10.1016/j.jnucmat.2015.08.013

Cohesion properties of W/La₂O₃ interfaces from first principles calculation

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

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

31 Scopus citations

Abstract

First principles calculation reveals that the La-rich La₂O₃(0001) surface has much lower work function than the W(110) surface, which fundamentally improves the electron emission properties of W-La₂O₃ materials. Calculation also shows that the chemical potential of oxygen (μ_O) has an important effect on interface cohesion, i.e., the oxygen-rich and La-rich W(110)/La₂O₃(0001) interfaces are energetically more favorable with higher interface strength when -8.93 eV<μ_O≤ -4.89 eV and -10.79 eV≤μ_O≤ -8.93 eV, respectively. Moreover, it is found that the addition of La₂O₃ in W should lower the cohesion strength of W atoms, and the W/La₂O₃ interfaces or La₂O₃ particles would be the fracture positions in W-La₂O₃ materials. The bond analysis and electronic structures provide a deep understanding to various interface properties, and the calculated results are in excellent agreement with experimental observations.

Original language	English
Pages (from-to)	234-238
Number of pages	5
Journal	Journal of Nuclear Materials
Volume	466
DOIs	https://doi.org/10.1016/j.jnucmat.2015.08.013
State	Published - Aug 23 2015
Externally published	Yes

Funding

This research work is supported by Research of ITER Tungsten Divertor Technology (No.: 2011GB110002 ) and Key Project of ITER of Ministry of Science and Technology of China (No.: 2014GB115000 ).

Funders	Funder number
Ministry of Science and Technology of China	2014GB115000

Keywords

First principles calculation
LaO surface
Oxygen chemical potential
W/LaO interface

Access to Document

10.1016/j.jnucmat.2015.08.013

Cite this

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title = "Cohesion properties of W/La2O3 interfaces from first principles calculation",

abstract = "First principles calculation reveals that the La-rich La2O3(0001) surface has much lower work function than the W(110) surface, which fundamentally improves the electron emission properties of W-La2O3 materials. Calculation also shows that the chemical potential of oxygen (μO) has an important effect on interface cohesion, i.e., the oxygen-rich and La-rich W(110)/La2O3(0001) interfaces are energetically more favorable with higher interface strength when -8.93 eV<μO≤ -4.89 eV and -10.79 eV≤μO≤ -8.93 eV, respectively. Moreover, it is found that the addition of La2O3 in W should lower the cohesion strength of W atoms, and the W/La2O3 interfaces or La2O3 particles would be the fracture positions in W-La2O3 materials. The bond analysis and electronic structures provide a deep understanding to various interface properties, and the calculated results are in excellent agreement with experimental observations.",

keywords = "First principles calculation, LaO surface, Oxygen chemical potential, W/LaO interface",

author = "C. Wei and Ren, {Q. Q.} and Fan, {J. L.} and Gong, {H. R.}",

year = "2015",

month = aug,

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doi = "10.1016/j.jnucmat.2015.08.013",

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volume = "466",

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journal = "Journal of Nuclear Materials",

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TY - JOUR

T1 - Cohesion properties of W/La2O3 interfaces from first principles calculation

AU - Wei, C.

AU - Ren, Q. Q.

AU - Fan, J. L.

AU - Gong, H. R.

PY - 2015/8/23

Y1 - 2015/8/23

N2 - First principles calculation reveals that the La-rich La2O3(0001) surface has much lower work function than the W(110) surface, which fundamentally improves the electron emission properties of W-La2O3 materials. Calculation also shows that the chemical potential of oxygen (μO) has an important effect on interface cohesion, i.e., the oxygen-rich and La-rich W(110)/La2O3(0001) interfaces are energetically more favorable with higher interface strength when -8.93 eV<μO≤ -4.89 eV and -10.79 eV≤μO≤ -8.93 eV, respectively. Moreover, it is found that the addition of La2O3 in W should lower the cohesion strength of W atoms, and the W/La2O3 interfaces or La2O3 particles would be the fracture positions in W-La2O3 materials. The bond analysis and electronic structures provide a deep understanding to various interface properties, and the calculated results are in excellent agreement with experimental observations.

AB - First principles calculation reveals that the La-rich La2O3(0001) surface has much lower work function than the W(110) surface, which fundamentally improves the electron emission properties of W-La2O3 materials. Calculation also shows that the chemical potential of oxygen (μO) has an important effect on interface cohesion, i.e., the oxygen-rich and La-rich W(110)/La2O3(0001) interfaces are energetically more favorable with higher interface strength when -8.93 eV<μO≤ -4.89 eV and -10.79 eV≤μO≤ -8.93 eV, respectively. Moreover, it is found that the addition of La2O3 in W should lower the cohesion strength of W atoms, and the W/La2O3 interfaces or La2O3 particles would be the fracture positions in W-La2O3 materials. The bond analysis and electronic structures provide a deep understanding to various interface properties, and the calculated results are in excellent agreement with experimental observations.

KW - First principles calculation

KW - LaO surface

KW - Oxygen chemical potential

KW - W/LaO interface

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