Vacancy and interstitial interactions with crystal/amorphous, metal/covalent interfaces

Navale, Sanket S.; Demkowicz, Michael J.

doi:10.1016/j.jnucmat.2020.152329

Vacancy and interstitial interactions with crystal/amorphous, metal/covalent interfaces

Journal Article · Mon Jun 15 00:00:00 EDT 2020 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2020.152329· OSTI ID:1850445

Navale, Sanket S. ^[1]; Demkowicz, Michael J. ^[2]

Texas A & M Univ., College Station, TX (United States). Dept. of Materials Science and Engineering; Texas A & M Univ., College Station, TX (United States)
Texas A & M Univ., College Station, TX (United States). Dept. of Materials Science and Engineering

In this work, we use atomistic simulations to investigate the interaction of vacancies and interstitials with interfaces between a crystalline metal and an amorphous, covalently-bonded solid. We select the gold (Au)/silicon (Si) binary system as a model material and construct interface models along two different facets of crystalline Au and with amorphous Si (a-Si) created at three different quench rates. We compute formation energies of vacancies, self-interstitials, and interstitial impurities as a function of position relative to the interface and find that they have markedly lower values near the interface than in the interior of the adjoining phases. We conclude that crystal/amorphous, metal/covalent interfaces may be as effective at removing radiation-induced point defects as interfaces in polycrystalline metals composites. Moreover, irrespective of interface character, the average formation energies of all point defects at all the Au/a-Si interfaces we investigated are comparable. Thus, unlike in polycrystalline metals, where an interface’s crystallographic character has a marked effect on its interactions with point defects, all interface types in crystal/amorphous, metal/covalent composites may be equally effective at absorbing all radiation-induced defects.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Nebraska, Lincoln, NE (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: NE0000533

OSTI ID:: 1850445

Alternate ID(s):: OSTI ID: 1691670

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Journal Issue: C Vol. 539; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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