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- Bligaard, T., et al.
(författare)
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Pareto-optimal alloys
- 2003
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 83:22, s. 4527-4529
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Tidskriftsartikel (refereegranskat)abstract
- Large databases that can be used in the search for new materials with specific properties remain an elusive goal in materials science. The problem is complicated by the fact that the optimal material for a given application is usually a compromise between a number of materials properties and the cost. In this letter we present a database consisting of the lattice parameters, bulk moduli, and heats of formation for over 64 000 ordered metallic alloys, which has been established by direct first-principles density-functional-theory calculations. Furthermore, we use a concept from economic theory, the Pareto-optimal set, to determine optimal alloy solutions for the compromise between low compressibility, high stability, and cost.
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| 2. |
- Johannesson, G. H., et al.
(författare)
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Combined electronic structure and evolutionary search approach to materials design
- 2002
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Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 88:25
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Tidskriftsartikel (refereegranskat)abstract
- We show that density functional theory calculations have reached an accuracy and speed making it possible to use them in conjunction with an evolutionary algorithm to search for materials with specific properties. The approach is illustrated by finding the most stable four component alloys out of the 192 016 possible fcc and bcc alloys that can be constructed out of 32 different metals. A number of well known and new super alloys are identified in this way.
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| 6. |
- Wolber, J, et al.
(författare)
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Generating highly polarized nuclear spins in solution using dynamic nuclear polarization
- 2004
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Ingår i: Nuclear Instruments & Methods in Physics Research. Section A: Accelerators, Spectrometers, Detectors, and Associated Equipment. - : Elsevier BV. - 0167-5087 .- 0168-9002. ; 526:1-2, s. 173-181
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Tidskriftsartikel (refereegranskat)abstract
- A method to generate strongly polarized nuclear spins in solution has been developed, using Dynamic Nuclear Polarization (DNP) at a temperature of 1.2 K, and at a field of 3.354 T, corresponding to an electron spin resonance frequency of 94 GHz. Trityl radicals are used to directly polarize C-13 and other low-gamma nuclei. Subsequent to the DNP process, the solid sample is dissolved rapidly with a warm solvent to create a solution of molecules with highly polarized nuclear spins. Two main applications are proposed: high-resolution liquid state NMR with enhanced sensitivity, and the use of the hyper-polarized solution as an MR imaging agent. (C) 2003 Elsevier B.V. All rights reserved.
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