Chapter 1 Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys
Accurate description of materials requires the most advanced atomic-scale techniques from both experimental and theoretical areas. In spite of the vast number of available techniques, however, the experimental study of the atomic-scale properties and phenomena even in simple solids is rather d...
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| Format: | Online |
| Language: | English |
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2021
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| author | Al-Zoubi, N. Lu, S. Kokko, K. Nurmi, E. Johansson, B. Vitos, L. Ropo, M. Punkkinen, M.P.J. Zhang, H.L. Vitos, L. Zhang, H.L. Lu, S. Al-Zoubi, N. Johansson, B. Nurmi, E. Ropo, M. J. Punkkinen, M. P. Kokko, K. |
| author_browse | Al-Zoubi, N. J. Punkkinen, M. P. Johansson, B. Kokko, K. Lu, S. Nurmi, E. Punkkinen, M.P.J. Ropo, M. Vitos, L. Zhang, H.L. |
| author_facet | Al-Zoubi, N. Lu, S. Kokko, K. Nurmi, E. Johansson, B. Vitos, L. Ropo, M. Punkkinen, M.P.J. Zhang, H.L. Vitos, L. Zhang, H.L. Lu, S. Al-Zoubi, N. Johansson, B. Nurmi, E. Ropo, M. J. Punkkinen, M. P. Kokko, K. |
| author_sort | Al-Zoubi, N. |
| collection | Directory of Open Access Books |
| description | Accurate description of materials requires the most advanced atomic-scale techniques from both experimental and theoretical areas. In spite of the vast number of available techniques,
however, the experimental study of the atomic-scale properties and phenomena even in
simple solids is rather difficult. In steels the challenges become more complex due to the
interplay between the structural, chemical and magnetic effects. On the other hand,
advanced computational methods based on density functional theory ensure a proper
platform for studying the fundamental properties of steel materials from first-principles. In
1980’s the first-principles description of the thermodynamic properties of elemental iron
was still on the borderline of atomistic simulations. Today the numerous application-
oriented activities at the industrial and academic sectors are paired by a rapidly increasing
scientific interest. This is reflected by the number of publications on ab initio steel research,
which has increased from null to about one thousand within the last two decades. Our
research group has a well established position in developing and applying computational
codes for steel related applications. Using our ab initio tools, we have presented an insight to
the electronic and magnetic structure, and micromechanical properties of austenite and
ferrite stainless steel alloys. In the present contribution, we review the most important
developments within the ab initio quantum mechanics aided steel design with special emphasis
on the role of magnetism on the fundamental properties of alloy steels. |
| format | Online |
| id | doab-20.500.12854ir-38504 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2021 |
| publishDateRange | 2021 |
| publishDateSort | 2021 |
| publisher | InTechOpen |
| publisherStr | InTechOpen |
| record_format | ojs |
| spelling | doab-20.500.12854ir-385042025-05-09T11:09:01Z Chapter 1 Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys Al-Zoubi, N. Lu, S. Kokko, K. Nurmi, E. Johansson, B. Vitos, L. Ropo, M. Punkkinen, M.P.J. Zhang, H.L. Vitos, L. Zhang, H.L. Lu, S. Al-Zoubi, N. Johansson, B. Nurmi, E. Ropo, M. J. Punkkinen, M. P. Kokko, K. steel stainless steel steel stainless steel Alloy Chromium Crystal structure Cubic crystal system Ferromagnetism Iron Nickel Paramagnetism Surface energy Accurate description of materials requires the most advanced atomic-scale techniques from both experimental and theoretical areas. In spite of the vast number of available techniques, however, the experimental study of the atomic-scale properties and phenomena even in simple solids is rather difficult. In steels the challenges become more complex due to the interplay between the structural, chemical and magnetic effects. On the other hand, advanced computational methods based on density functional theory ensure a proper platform for studying the fundamental properties of steel materials from first-principles. In 1980’s the first-principles description of the thermodynamic properties of elemental iron was still on the borderline of atomistic simulations. Today the numerous application- oriented activities at the industrial and academic sectors are paired by a rapidly increasing scientific interest. This is reflected by the number of publications on ab initio steel research, which has increased from null to about one thousand within the last two decades. Our research group has a well established position in developing and applying computational codes for steel related applications. Using our ab initio tools, we have presented an insight to the electronic and magnetic structure, and micromechanical properties of austenite and ferrite stainless steel alloys. In the present contribution, we review the most important developments within the ab initio quantum mechanics aided steel design with special emphasis on the role of magnetism on the fundamental properties of alloy steels. 2021-02-10T12:58:18Z 2019-10-04 14:40:07 2020-04-01T14:06:34Z 2016-08-01 23:55 2019-10-04 14:40:07 2020-04-01T14:06:34Z 2016-12-31 23:55:55 2019-10-04 14:40:07 2020-04-01T14:06:34Z 2011 chapter 612638 OCN: 1030819301 http://library.oapen.org/handle/20.500.12657/32321 https://directory.doabooks.org/handle/20.500.12854/38504 eng open access image/jpeg image/jpeg image/jpeg image/jpeg image/jpeg n/a n/a n/a n/a n/a https://library.oapen.org/bitstream/20.500.12657/32321/1/612638.pdf https://library.oapen.org/bitstream/20.500.12657/32321/1/612638.pdf https://library.oapen.org/bitstream/20.500.12657/32321/1/612638.pdf https://library.oapen.org/bitstream/20.500.12657/32321/1/612638.pdf https://library.oapen.org/bitstream/20.500.12657/32321/1/612638.pdf InTechOpen 10.5772/26131 10.5772/26131 035ecc65-6737-43cf-a13a-6bdf67ce01f4 Alloy Steel - Properties and Use FP7 Ideas: European Research Council 7292b17b-f01a-4016-94d3-d7fb5ef9fb79 European Research Council (ERC) EU collection 228074 FP7 open access |
| spellingShingle | steel stainless steel steel stainless steel Alloy Chromium Crystal structure Cubic crystal system Ferromagnetism Iron Nickel Paramagnetism Surface energy Al-Zoubi, N. Lu, S. Kokko, K. Nurmi, E. Johansson, B. Vitos, L. Ropo, M. Punkkinen, M.P.J. Zhang, H.L. Vitos, L. Zhang, H.L. Lu, S. Al-Zoubi, N. Johansson, B. Nurmi, E. Ropo, M. J. Punkkinen, M. P. Kokko, K. Chapter 1 Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys |
| title | Chapter 1 Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys |
| title_full | Chapter 1 Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys |
| title_fullStr | Chapter 1 Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys |
| title_full_unstemmed | Chapter 1 Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys |
| title_short | Chapter 1 Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys |
| title_sort | chapter 1 alloy steel properties and use first principles quantum mechanical approach to stainless steel alloys |
| topic | steel stainless steel steel stainless steel Alloy Chromium Crystal structure Cubic crystal system Ferromagnetism Iron Nickel Paramagnetism Surface energy |
| topic_facet | steel stainless steel steel stainless steel Alloy Chromium Crystal structure Cubic crystal system Ferromagnetism Iron Nickel Paramagnetism Surface energy |
| url | 612638 |
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