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Phase relations in the Ti3Sn–D system
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
2004 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 364, no 1-2, 127-131 p.Article in journal (Refereed) Published
Abstract [en]

Ti3Sn forms an orthorhombic metal hydride phase at 25-kPa deuterium pressure and 650 °C. The unit cell parameters were determined to be a=6.179(1) Å, b=9.877(2) Å and c=4.7898(6) Å and the space group to beC2221. The crystal structure was determined from neutron powder diffraction data with the Rietveld method. Three phases are formed in the Ti3Sn–D system upon hydrogenation, and appear in the following order at increasing deuterium pressures: an orthorhombic structure (Ti3SnD0.80), a hexagonal phase and a cubic metal hydride phase (Ti3SnD). The cubic phase, Ti3SnD, crystallises in the CaTiO3-type structure, space group Pm3m, with the unit cell parameter a=4.1776(2) Å. The stability of the three Ti3SnDx phases is in agreement with calculated total energies, based on first principles theory.

Place, publisher, year, edition, pages
2004. Vol. 364, no 1-2, 127-131 p.
Keyword [en]
Transition metal compounds; Metal hydrides; Crystal structure; Neutron diffraction
National Category
Inorganic Chemistry Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-92693DOI: 10.1016/S0925-8388(03)00494-8OAI: oai:DiVA.org:uu-92693DiVA: diva2:165864
Available from: 2005-03-10 Created: 2005-03-10 Last updated: 2017-12-14Bibliographically approved
In thesis
1. Theoretical Studies of Two-Dimensional Magnetism and Chemical Bonding
Open this publication in new window or tab >>Theoretical Studies of Two-Dimensional Magnetism and Chemical Bonding
2005 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis is divided into two parts. In the first part we study thermodynamics of the two-dimensional Heisenberg ferromagnet with dipolar interaction. This interaction breaks the conditions of the Mermin-Wagner theorem, resulting in a finite transition temperature. Our calculations are done within the framework of the self-consistent spin-wave theory (SSWT), which is modified in order to include the dipolar interaction. Both quantum and classical versions of the Heisenberg model are considered.

The second part of the thesis investigates the chemical bonding in solids from the first principles calculations. A new chemical bonding indicator called balanced crystal orbital overlap population (BCOOP) is developed. BCOOP is less basis set dependent than the earlier indicators and it can be used with full-potential density-functional theory (DFT) codes. We apply BCOOP formalism to the chemical bonding in the high-T_c superconductor MgB2 and the theoretically predicted MAX phase Nb3SiC2. We also study how the chemical bonding results in a repulsive hydrogen–hydrogen interaction in metal hydrides. The role of this interaction in the structural phase transition in Ti3SnHx is investigated.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2005. vii + 87 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 21
Keyword
Physics, spin Hamiltonians, quantized spin models, Heisenberg model, spin waves, self-consistent spin-wave theory, dipolar interaction, density functional theory, chemical bonding, overlap population, MAX phases, metal hydrides, Fysik
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-4815 (URN)91-554-6164-6 (ISBN)
Public defence
2005-04-01, Siegbahnsalen, Ångström Laboratory, Lägerhyddsvägen 1, Uppsala, 10:15
Opponent
Supervisors
Available from: 2005-03-10 Created: 2005-03-10Bibliographically approved
2. Crystal Chemistry of the Ti3Sn-D, Nb4MSi-D and Pd-Ni-P Systems
Open this publication in new window or tab >>Crystal Chemistry of the Ti3Sn-D, Nb4MSi-D and Pd-Ni-P Systems
2003 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Future energy systems based on hydrogen as energy carrier require reliable ways for storing hydrogen gas in safe, clean and efficient ways. Metal hydrides absorb hydrogen gas reversibly, making them suitable for storage applications. Investigations of the crystal structures of these materials contribute to an understanding of the factors which can influence the absorption.

Three systems, Ti3Sn-D, Nb4MSi-D (M=Co or Ni) and Pd-Ni-P, have been investigated in this thesis. Various solid state synthesis techniques have been used for sample preparation. The crystal structures have been studied using x-ray and neutron diffraction techniques.

Three metal hydride phases were found in the Ti3Sn-D system upon hydrogenation. Deuterium occupies titanium octahedra and the applied deuterium pressure induces the phase transitions. The distances between the deuterium atoms increase from 2.47 Å in orthorhombic Ti3SnD0.80 to 4.17 Å in cubic Ti3SnD.

The Nb4MSi-D system (M=Co or Ni) readily absorbs deuterium at room temperature and 90 kPa deuterium pressure to give a deuterium content of Nb4MSiD~2.5. Two interstitial voids, both coordinated by four niobium atoms arranged in a tetrahedral configuration, accommodate deuterium atoms.

Two ternary phases and a solid solution of nickel in Pd3P have been synthesised and the crystal structures determined. PdNi2P is orthorhombic and crystallises in the MgCuAl2-type structure: an ordered derivative of the Re3B-type structure. Pd8Ni31P16 is a tetragonal high-temperature phase stable at 700°C with 110 atoms in the unit cell. Pd2.7Ni0.3P0.94 has the cementite-type structure with mixed occupancy of palladium and nickel at one of the two non-equivalent crystallographic metal positions.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2003. 37 p.
Series
Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1104-232X ; 846
Keyword
Inorganic chemistry, metal hydride, energy carrier, crystal structure, diffraction, transition metal phosphide, Oorganisk kemi
National Category
Inorganic Chemistry
Research subject
Inorganic Chemistry
Identifiers
urn:nbn:se:uu:diva-3466 (URN)91-554-5649-9 (ISBN)
Public defence
2003-06-06, Polhemsalen, Ångström Laboratory, Uppsala, 10:15
Opponent
Supervisors
Available from: 2003-05-16 Created: 2003-05-16 Last updated: 2012-03-28Bibliographically approved

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Eriksson, OlleAndersson, Yvonne

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