| 1. |
- Belonoshko, Anatoly B., et al.
(författare)
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Quenching of bcc-Fe from high to room temperature at high-pressure conditions : a molecular dynamics simulation
- 2009
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Ingår i: New Journal of Physics. - : IOP Publishing. - 1367-2630. ; 11
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Tidskriftsartikel (refereegranskat)abstract
- The new high-temperature (T), high-pressure (P), body-centered cubic (bcc) phase of iron has probably already been synthesized in recent diamond anvil cell (DAC) experiments (Mikhaylushkin et al 2007 Phys. Rev. Lett. 99 165505). These DAC experiments on iron revealed that the high-PT phase on quenching transforms into a mixture of close-packed phases. Our molecular dynamics simulation and structural analysis allow us to provide a probable interpretation of the experiments. We show that quenching of the high-PT bcc phase simulated with the embedded-atom model also leads to the formation of the mixture of close-packed phases. Therefore, the assumption of the stability of the high-PT bcc iron phase is consistent with experimental observation.
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| 2. |
- Ghafoor, Naureen, et al.
(författare)
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Effects of O and N impurities on the nanostructural evolution during growth of Cr/Sc multilayers
- 2009
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Ingår i: Journal of Materials Research. - 0884-2914 .- 2044-5326. ; 24:1, s. 79-95
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Tidskriftsartikel (refereegranskat)abstract
- Transition metal multilayers are prime candidates for high reflectivity soft x-ray multilayer mirrors. In particular, Cr/Sc multilayers in the amorphous state have proven to give the highest reflectivity in the water window. We have investigated the influence of impurities N and O as residual gas elements on the growth, structure, and optical performance of Cr/Sc multilayers deposited in high vacuum conditions by a dual cathode direct current magnetron sputter deposition. Multilayer structures with the modulation periods in the range of 0.9–4.5 nm and Cr layer to bilayer thickness ratios in the range of 0.17–0.83 were deposited with an intentionally raised base pressure (pB), ranging from 2 × 10-7 to 2 × 10-5 Torr. Compositional depth profiles were obtained by elastic recoil detection analysis and Rutherford backscattering spectroscopy, while the structural investigations of the multilayers were carried out using hard x-ray reflectivity and transmission electron microscopy. By investigating stacked multilayers, i.e., several multilayers with different designs of the modulation periods, stacked on top of each other in the samples, we have been able to conclude that both N and O are incorporated preferentially in the interior of the Sc layers. At pB = 2 × 10-6 Torr, typically <3 at.% of N and <1.5 at.% of O was found, which did not influence the amorphous nanostructure of the layers. Multilayers deposited with a high pB ~2 × 10-5 Torr, a N content as high as ~37 at.% was measured by elastic recoil detection analysis. These multilayers mainly consist of understoichiometric face-centered cubic CrN x /ScN y nanocrystalline layers, which could be grown as thin at 0.3 nm and is explained by a stabilizing effect on the ScN y layers during growth. It is also shown that by adding a background pressure of as little as 5 × 10-6 Torr of pure N2 the soft x-ray reflectivity (? = 3.11 nm) can be enhanced by more than 100% by N incorporation into the multilayer structures, whereas pure O2 at the same background pressure had no effect.
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| 3. |
- Mikhaylushkin, Arkady, et al.
(författare)
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Instability of the body-centered tetragonal phase of iron under extreme conditions
- 2009
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 79:13
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Tidskriftsartikel (refereegranskat)abstract
- The influence of the tetragonal and orthorhombic axial distortions on the body-centered cubic (bcc) phase of Fe at extreme conditions has been studied by means of first-principles calculations. We unambigiously demonstrate that the energy minimum corresponding to the body-centered tetragonal (bct) (c/a approximate to 0.9) structure, previously found in Fe upon the axial tetragonal distortion of the bcc phase along the Bain's path under compression at zero temperature, is an artifact of the structural constraint. When the bcc structure is examined using the orthorhombic distortion involving the tetragonal distortion as a particular case, the bct (c/a approximate to 0.9) structural framework represents a saddle point between two mirrored face-centered cubic minima rather than a local minimum. Therefore we conclude that there is no ground to emphasize on possible thermal stabilization of the bct structure with a particular c/a ratio apart from the whole family of structures obtained by tetragonal, orthorhombic, or another type of axial distortions.
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| 4. |
- Mikhaylushkin, Arkady, et al.
(författare)
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Stability of the ternary perovskites Sc3EN (E=B,Al,Ga,In) from first principles
- 2009
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Ingår i: PHYSICAL REVIEW B. - 1098-0121. ; 79:13, s. 134107-
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Tidskriftsartikel (refereegranskat)abstract
- Mechanical and thermodynamic stability of the isoelectronic ternary inverse perovskites Sc3EN (E=B,Al,Ga,In) has been studied from first principles. We confirm stability of recently synthesized cubic phases Sc3AlN and Sc3InN, and predict the stability of cubic Sc3GaN and a triclinic phase aP20-Sc3BN. Substantial phonon softening in Sc3AlN and Sc3GaN is observed indicating a possibility that structural defects could form readily. In accord, our experiments show that magnetron sputter deposited films contain regions with high density of nonperiodic stacking faults along the < 111 > growth direction. We suggest that defect-free crystals may exhibit anomalies in the carrier properties, promising for electronic applications.
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| 5. |
- Zarechnaya, E Yu, et al.
(författare)
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Superhard Semiconducting Optically Transparent High Pressure Phase of Boron
- 2009
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Ingår i: PHYSICAL REVIEW LETTERS. - 0031-9007. ; 102:18, s. 185501-
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Tidskriftsartikel (refereegranskat)abstract
- An orthorhombic (space group Pnnm) boron phase was synthesized at pressures above 9 GPa and high temperature, and it was demonstrated to be stable at least up to 30 GPa. The structure, determined by single-crystal x-ray diffraction, consists of B-12 icosahedra and B-2 dumbbells. The charge density distribution obtained from experimental data and ab initio calculations suggests covalent chemical bonding in this phase. Strong covalent interatomic interactions explain the low compressibility value (bulk modulus is K-300=227 GPa) and high hardness of high-pressure boron (Vickers hardness H-V=58 GPa), after diamond the second hardest elemental material.
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