| 1. |
- Dubrovinskaia, N., et al.
(författare)
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Compressibility of boron-doped diamond
- 2006
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Ingår i: High Pressure Research. - : Informa UK Limited. - 0895-7959 .- 1477-2299. ; 26, No. 2, s. 79-85
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Tidskriftsartikel (refereegranskat)
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| 2. |
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| 3. |
- Isaev, Eyvas, et al.
(författare)
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Impact of lattice vibrations on equation of state of the hardest boron phase
- 2011
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 83:13, s. 132106-
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Tidskriftsartikel (refereegranskat)abstract
- An accurate equation of state (EOS) is determined for the high-pressure orthorhombic phase of boron, B(28), experimentally as well as from ab initio calculations. The unique feature of our experiment is that it is carried out on the single crystal of B(28). In theory, we take into consideration the lattice vibrations, often neglected in first-principles simulations. We show that the phonon contribution has a profound effect on the EOS of B(28), giving rise to anomalously low values of the pressure derivative of the bulk modulus and greatly improving the agreement between theory and experiment.
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| 4. |
- 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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| 5. |
- Zarechnaya, E. Y., et al.
(författare)
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Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
- 2008
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Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 43:3, s. 522-530
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Tidskriftsartikel (refereegranskat)abstract
- The binding and electronic properties of monoatomic nanowires, dimers and bulk structures of Cu, Ag, Au and Ni, Pd, Pt have been studied by the projector augmented-wave method (PAW) within the density functional theory (DFT) using the local density approximation (LDA) as well as generalized gradient approximation (GGA) in both Perdew-Wang (PW91) and Perdew-Burke-Ernzerhof (PBE) parameterizations. Our results show that the formation of atomic chains is not equally plausible for all the studied elements. In agreement with experimental observations Pt and An stand out as most likely elements to form monoatomic wires. Changes in the electronic structure and magnetic properties of metal chains at stretching are analyzed.
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