Tunable chemical complexity to control atomic diffusion in alloys
In this paper we report a new fundamental understanding of chemically-biased diffusion in Ni–Fe random alloys that is tuned/controlled by the intrinsic quantifiable chemical complexity. Development of radiation-tolerant alloys has been a long-standing challenge. Here we show how intrinsic chemical c...
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| Veröffentlicht in: | npj computational materials 2020-04, Vol.6 (1), Article 38 |
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| creator | Osetsky, Yuri Barashev, Alexander V. Béland, Laurent K. Yao, Zhongwen Ferasat, Keyvan Zhang, Yanwen |
| description | In this paper we report a new fundamental understanding of chemically-biased diffusion in Ni–Fe random alloys that is tuned/controlled by the intrinsic quantifiable chemical complexity. Development of radiation-tolerant alloys has been a long-standing challenge. Here we show how intrinsic chemical complexity can be utilized to guide the atomic diffusion and suppress radiation damage. The influence of chemical complexity is shown by the example of interstitial atom (IA) diffusion that is the most important defect in radiation effects. We use μs-scale molecular dynamics to reveal sluggish diffusion and percolation of IAs in concentrated Ni–Fe alloys. We develop a mean field diffusion model to take into account the effect of migrating defect energy properties on diffusion percolation, which is verified by a new kinetic Monte Carlo approach addressing detailed processes. We demonstrate that the local variations in the ground state energy of IA configurations in alloys, reflecting the chemical difference between alloying components, drives the percolation effects for atomic diffusion. Percolation, chemically-biased and sluggish diffusion are phenomena that are directly related to the chemical complexity intrinsically to multicomponent alloys. |
| doi_str_mv | 10.1038/s41524-020-0306-9 |
| format | Article |
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We demonstrate that the local variations in the ground state energy of IA configurations in alloys, reflecting the chemical difference between alloying components, drives the percolation effects for atomic diffusion. 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(ORNL), Oak Ridge, TN (United States)</creatorcontrib><title>Tunable chemical complexity to control atomic diffusion in alloys</title><title>npj computational materials</title><addtitle>npj Comput Mater</addtitle><addtitle>NPJ COMPUT MATER</addtitle><description>In this paper we report a new fundamental understanding of chemically-biased diffusion in Ni–Fe random alloys that is tuned/controlled by the intrinsic quantifiable chemical complexity. Development of radiation-tolerant alloys has been a long-standing challenge. Here we show how intrinsic chemical complexity can be utilized to guide the atomic diffusion and suppress radiation damage. The influence of chemical complexity is shown by the example of interstitial atom (IA) diffusion that is the most important defect in radiation effects. We use μs-scale molecular dynamics to reveal sluggish diffusion and percolation of IAs in concentrated Ni–Fe alloys. We develop a mean field diffusion model to take into account the effect of migrating defect energy properties on diffusion percolation, which is verified by a new kinetic Monte Carlo approach addressing detailed processes. We demonstrate that the local variations in the ground state energy of IA configurations in alloys, reflecting the chemical difference between alloying components, drives the percolation effects for atomic diffusion. 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(ORNL), Oak Ridge, TN (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Tunable chemical complexity to control atomic diffusion in alloys</atitle><jtitle>npj computational materials</jtitle><stitle>npj Comput Mater</stitle><stitle>NPJ COMPUT MATER</stitle><date>2020-04-21</date><risdate>2020</risdate><volume>6</volume><issue>1</issue><artnum>38</artnum><issn>2057-3960</issn><eissn>2057-3960</eissn><abstract>In this paper we report a new fundamental understanding of chemically-biased diffusion in Ni–Fe random alloys that is tuned/controlled by the intrinsic quantifiable chemical complexity. Development of radiation-tolerant alloys has been a long-standing challenge. Here we show how intrinsic chemical complexity can be utilized to guide the atomic diffusion and suppress radiation damage. The influence of chemical complexity is shown by the example of interstitial atom (IA) diffusion that is the most important defect in radiation effects. We use μs-scale molecular dynamics to reveal sluggish diffusion and percolation of IAs in concentrated Ni–Fe alloys. We develop a mean field diffusion model to take into account the effect of migrating defect energy properties on diffusion percolation, which is verified by a new kinetic Monte Carlo approach addressing detailed processes. We demonstrate that the local variations in the ground state energy of IA configurations in alloys, reflecting the chemical difference between alloying components, drives the percolation effects for atomic diffusion. 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| subjects | 639/301/1023/1026 639/301/119 Alloy development Alloying effects Alloys Characterization and Evaluation of Materials Chemical damage Chemistry Chemistry and Materials Science Chemistry, Physical Complexity Computational Intelligence Computer simulation Diffusion Diffusion effects Iron MATERIALS SCIENCE Materials Science, Multidisciplinary Mathematical and Computational Engineering Mathematical and Computational Physics Mathematical Modeling and Industrial Mathematics Molecular dynamics Nickel base alloys Percolation Physical Sciences Radiation damage Radiation effects Science & Technology Technology Theoretical |
| title | Tunable chemical complexity to control atomic diffusion in alloys |
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