Environmental effects of H <inf>2</inf>O on fracture initiation in silicon: A hybrid electronic-density-functional/molecular-dynamics study

Shuji Ogata; Fuyuki Shimojo; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta

doi:10.1063/1.1689004

Environmental effects of H <inf>2</inf>O on fracture initiation in silicon: A hybrid electronic-density-functional/molecular-dynamics study

Shuji Ogata
, Fuyuki Shimojo
, Rajiv K. Kalia
, Aiichiro Nakano
, Priya Vashishta

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

42 Scopus citations

Abstract

The effects of environmental molecules on fracture initiation in silicon were discussed. The study was carried out by using a hybrid quantum-mechanical/ molecular-dynamics simulation. The (110) crack surfaces of pure silicon were considered to the environmental effects of H 2O molecules. It was found that, depending on preparation procedures, crack surfaces can be partially saturated by H or other elements.

Original language	English
Pages (from-to)	5316-5323
Number of pages	8
Journal	Journal of Applied Physics
Volume	95
Issue number	10
DOIs	https://doi.org/10.1063/1.1689004
State	Published - May 15 2004
Externally published	Yes

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10.1063/1.1689004

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title = "Environmental effects of H 2O on fracture initiation in silicon: A hybrid electronic-density-functional/molecular-dynamics study",

abstract = "The effects of environmental molecules on fracture initiation in silicon were discussed. The study was carried out by using a hybrid quantum-mechanical/ molecular-dynamics simulation. The (110) crack surfaces of pure silicon were considered to the environmental effects of H 2O molecules. It was found that, depending on preparation procedures, crack surfaces can be partially saturated by H or other elements.",

author = "Shuji Ogata and Fuyuki Shimojo and Kalia, \{Rajiv K.\} and Aiichiro Nakano and Priya Vashishta",

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AU - Ogata, Shuji

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AU - Kalia, Rajiv K.

AU - Nakano, Aiichiro

AU - Vashishta, Priya

PY - 2004/5/15

Y1 - 2004/5/15

N2 - The effects of environmental molecules on fracture initiation in silicon were discussed. The study was carried out by using a hybrid quantum-mechanical/ molecular-dynamics simulation. The (110) crack surfaces of pure silicon were considered to the environmental effects of H 2O molecules. It was found that, depending on preparation procedures, crack surfaces can be partially saturated by H or other elements.

AB - The effects of environmental molecules on fracture initiation in silicon were discussed. The study was carried out by using a hybrid quantum-mechanical/ molecular-dynamics simulation. The (110) crack surfaces of pure silicon were considered to the environmental effects of H 2O molecules. It was found that, depending on preparation procedures, crack surfaces can be partially saturated by H or other elements.

UR - https://www.scopus.com/pages/publications/2942543208

U2 - 10.1063/1.1689004

DO - 10.1063/1.1689004

M3 - Article

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JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 10

ER -

Environmental effects of H <inf>2</inf>O on fracture initiation in silicon: A hybrid electronic-density-functional/molecular-dynamics study

Abstract

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