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General trend of th...
General trend of the mechanical properties of the ternary carbides M3SiC2 (M=transition metal)
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- Fang, C.M. (author)
- Uppsala universitet,Fysiska institutionen
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- Ahuja, Rajeev (author)
- Uppsala universitet,Fysiska institutionen
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- Eriksson, Olle (author)
- Uppsala universitet,Fysiska institutionen
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- Li, S. (author)
- Uppsala universitet,Fysiska institutionen
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- Jansson, Ulf (author)
- Uppsala universitet,Oorganisk kemi
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- Wilhelmsson, Ola (author)
- Uppsala universitet,Oorganisk kemi
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- Hultman, Lars (author)
- Linköpings universitet,Tekniska högskolan,Tunnfilmsfysik
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- Eriksson, Olivia (author)
- Linköpings universitet,Tekniska högskolan,Institutionen för fysik, kemi och biologi
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(creator_code:org_t)
- 2006
- 2006
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 74:5, s. 054106-
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- We present results from first-principles calculations of ternary transition metal carbides in the M3SiC2 series (where M=early transition metal). We predict structural and mechanical properties of these new MN+1AXN phases. The bulk modulus of the ternary carbides, M3SiC2, are in the calculations found to be proportional to the bulk modulus of the corresponding binary carbides, MC. We have analyzed this behavior using a simple, nearest-neighbor bond model, as well as from first-principles total energy calculations and have found that it is caused by a considerably weaker M-Si bond compared to the M-C bond.
Subject headings
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
Keyword
- Inorganic chemistry
- Oorganisk kemi
- TECHNOLOGY
Publication and Content Type
- ref (subject category)
- art (subject category)
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