Solid Solutions of the Alkali Halides. II. The Theoretical Calculation of Lattice Constants, Heats of Mixing, and Distributions between Solid and Aqueous Phases

1951 ◽  
Vol 19 (2) ◽  
pp. 149-156 ◽  
Author(s):  
George S. Durham ◽  
Janet A. Hawkins
Keyword(s):  
Theoretical Calculation ◽  
Solid Solutions ◽  
Alkali Halides ◽  
Lattice Constants ◽  
Heats Of Mixing

Solid Solutions of the Alkali Halides. III. Lattice Constants of RbBr–RbCl and RbBr–KBr Solid Solutions

1955 ◽  
Vol 59 (6) ◽  
pp. 561-563 ◽  
Author(s):  
George S. Durham ◽  
Leroy Alexander ◽  
Douglas T. Pitman ◽  
Helen Golob ◽  
Harold P. Klug
Keyword(s):  
Solid Solutions ◽  
Alkali Halides ◽  
Lattice Constants

scholarly journals Interionic Potentials for Some Alkali Halides from Crystal Data Measured at Different Temperatures

1974 ◽  
Vol 29 (8) ◽  
pp. 1202-1205 ◽  
Author(s):  
Silvano Romano ◽  
Chiara Margheritis ◽  
Cesare Sinistri
Keyword(s):  
Elastic Constants ◽  
Pair Potential ◽  
Alkali Halides ◽  
Crystal Data ◽  
Lattice Constants ◽  
Interionic Distance ◽  
Repulsive Potentials ◽  
Different Temperatures

Values at different temperatures of lattice constants and their derivatives with respect to T. and of elastic constants were used to obtain the derivatives with respect to the minimum interionic distance of the repulsive potentials for the crystals CsCl, CsBr, ClI, NaCl, KCl and KBr. The derivatives thus calculated were then subjected to a computer fitting to yield the aij and b constants of the interionic repulsive pair potential: Rφij = aij exp{ - brij}.

Absorption in Solid Solutions of Alkali Halides

1968 ◽  
Vol 24 (2) ◽  
pp. 356-362 ◽  
Author(s):  
Nobukata Nagasawa ◽  
Hideyuki Nakagawa ◽  
Yoshio Nakai
Keyword(s):  
Solid Solutions ◽  
Alkali Halides

Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, PbZrO3 and BaZrO3 (001), (011) and (111) surfaces as well as F centers, polarons, KTN solid solutions and Nb impurities therein

2014 ◽  
Vol 28 (17) ◽  
pp. 1430009 ◽  
Author(s):  
R. I. Eglitis
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Solid Solutions ◽  
Alkali Halides ◽  
Shallow Donor ◽  
Surface Energies ◽  
F Center ◽  
Bonding Properties ◽  
Almost All ◽  
F Centers

In this paper, the review of recent results of calculations of surface relaxations, energetics, and bonding properties for ABO 3 perovskite (001), (011) and (111) surfaces using mostly a hybrid description of exchange and correlation is presented. Both AO and BO 2-terminations of the nonpolar (001) surface and A , BO , and O terminations of the polar (011) surface, as well as B and AO 3-terminations of the polar (111) surface were considered. On the AO -terminated (001) surface, all upper-layer A atoms relax inwards, while all second layer atoms relax outwards. For the BO 2-terminated (001) surface, in most cases, the largest relaxations are on the second-layer metal atoms. For almost all ABO 3 perovskites, the surface rumpling is much larger for the AO -terminated than for the BO 2-terminated (001) surface, but their surface energies are always quite similar. In contrast, different terminations of the (011) ABO 3 surface lead to very different surface energies for the O -terminated, A -terminated, and BO -terminated (011) surface, respectively. A considerable increase in the Ti – O or Zr – O , respectively, chemical bond covalency near the (011) surface as compared both to the bulk and to the (001) surface in ABO 3 perovskites were predicted. According to the results of ab initio calculations for Nb doped SrTiO 3, Nb is a shallow donor; six nearest O ions are slightly displaced outwards from the Nb ion. The F center in ABO 3 perovskites resembles electron defects in the partially-covalent SiO 2 crystal rather than usual F centers in ionic crystals like MgO and alkali halides. The results of calculations for several perovskite KNb x Ta 1-x O 3 (KTN) solid solutions, as well as hole and electron polarons in ABO 3 perovskites are analyzed.

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