Effects of Atomic Ratio on the Mechanical Properties of Amorphous Silicon Carbon Nitride
This paper evaluates the mechanical properties of amorphous silicon carbon nitride (a-SiC<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>x</mi></msub></sem...
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MDPI AG
2022-10-01
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| Online Access: | https://www.mdpi.com/1996-1944/15/19/6865 |
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| author | Chaoyue Ji Xintian Cai Zhen Zhou Bing Gao Sheng Liu |
| author_facet | Chaoyue Ji Xintian Cai Zhen Zhou Bing Gao Sheng Liu |
| author_sort | Chaoyue Ji |
| collection | DOAJ |
| description | This paper evaluates the mechanical properties of amorphous silicon carbon nitride (a-SiC<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>x</mi></msub></semantics></math></inline-formula>N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>y</mi></msub></semantics></math></inline-formula>) films with different atomic ratios via molecular dynamics simulation. The Si-C-N ternary amorphous model is constructed using ReaxFF potential and melt-quenching method. The results demonstrate that the density range of constructed model spans a wide range of densities (2.247–2.831 g/cm<sup>3</sup>). The short- and medium-range order of the constructed a-SiC<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>x</mi></msub></semantics></math></inline-formula>N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>y</mi></msub></semantics></math></inline-formula> structures show a good correlation with the experimental observations. Based on the structural feasibility, the elastoplastic performance is analyzed. There is significant ductility during the uniaxial tension process of a-SiC<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>x</mi></msub></semantics></math></inline-formula>N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>y</mi></msub></semantics></math></inline-formula>, except for Si(CN<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>. The calculated elastic modulus ranges from 206.80 GPa to 393.58 GPa, close to the experimental values of coating films. In addition, the elastic modulus of a-SiC<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>x</mi></msub></semantics></math></inline-formula>N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>y</mi></msub></semantics></math></inline-formula> does not change monotonically with the carbon or silicon content but is related to the atomic ratio. This article provides an understanding of the chemical composition dependence of the mechanical properties of amorphous compounds at the molecular level. |
| first_indexed | 2024-03-09T21:30:11Z |
| format | Article |
| id | doaj.art-16b3ab4b3771435db1427dc0e450fba9 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T21:30:11Z |
| publishDate | 2022-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-16b3ab4b3771435db1427dc0e450fba92023-11-23T20:58:06ZengMDPI AGMaterials1996-19442022-10-011519686510.3390/ma15196865Effects of Atomic Ratio on the Mechanical Properties of Amorphous Silicon Carbon NitrideChaoyue Ji0Xintian Cai1Zhen Zhou2Bing Gao3Sheng Liu4The Institute of Technological Sciences, Wuhan University, Wuhan 430072, ChinaThe Institute of Technological Sciences, Wuhan University, Wuhan 430072, ChinaThe Institute of Technological Sciences, Wuhan University, Wuhan 430072, ChinaThe Institute of Technological Sciences, Wuhan University, Wuhan 430072, ChinaThe Institute of Technological Sciences, Wuhan University, Wuhan 430072, ChinaThis paper evaluates the mechanical properties of amorphous silicon carbon nitride (a-SiC<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>x</mi></msub></semantics></math></inline-formula>N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>y</mi></msub></semantics></math></inline-formula>) films with different atomic ratios via molecular dynamics simulation. The Si-C-N ternary amorphous model is constructed using ReaxFF potential and melt-quenching method. The results demonstrate that the density range of constructed model spans a wide range of densities (2.247–2.831 g/cm<sup>3</sup>). The short- and medium-range order of the constructed a-SiC<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>x</mi></msub></semantics></math></inline-formula>N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>y</mi></msub></semantics></math></inline-formula> structures show a good correlation with the experimental observations. Based on the structural feasibility, the elastoplastic performance is analyzed. There is significant ductility during the uniaxial tension process of a-SiC<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>x</mi></msub></semantics></math></inline-formula>N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>y</mi></msub></semantics></math></inline-formula>, except for Si(CN<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>. The calculated elastic modulus ranges from 206.80 GPa to 393.58 GPa, close to the experimental values of coating films. In addition, the elastic modulus of a-SiC<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>x</mi></msub></semantics></math></inline-formula>N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>y</mi></msub></semantics></math></inline-formula> does not change monotonically with the carbon or silicon content but is related to the atomic ratio. This article provides an understanding of the chemical composition dependence of the mechanical properties of amorphous compounds at the molecular level.https://www.mdpi.com/1996-1944/15/19/6865mechanical propertiesmolecular dynamicssilicon carbon nitridestructural characterization |
| spellingShingle | Chaoyue Ji Xintian Cai Zhen Zhou Bing Gao Sheng Liu Effects of Atomic Ratio on the Mechanical Properties of Amorphous Silicon Carbon Nitride Materials mechanical properties molecular dynamics silicon carbon nitride structural characterization |
| title | Effects of Atomic Ratio on the Mechanical Properties of Amorphous Silicon Carbon Nitride |
| title_full | Effects of Atomic Ratio on the Mechanical Properties of Amorphous Silicon Carbon Nitride |
| title_fullStr | Effects of Atomic Ratio on the Mechanical Properties of Amorphous Silicon Carbon Nitride |
| title_full_unstemmed | Effects of Atomic Ratio on the Mechanical Properties of Amorphous Silicon Carbon Nitride |
| title_short | Effects of Atomic Ratio on the Mechanical Properties of Amorphous Silicon Carbon Nitride |
| title_sort | effects of atomic ratio on the mechanical properties of amorphous silicon carbon nitride |
| topic | mechanical properties molecular dynamics silicon carbon nitride structural characterization |
| url | https://www.mdpi.com/1996-1944/15/19/6865 |
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