JournalofMetallurgicalEngineering(ME)Volume3Issue3,July2014www.mejournal.

org
doi:10.14355/me.2014.0303.01

IsotopicExpansionofBoron
LevanChkhartishvili*1,2,OtarTsagareishvili2,DomentiGabunia2
DepartmentofEngineeringPhysics,GeorgianTechnicalUniversity

LaboratoryforBoronandPowderedCompositeMaterials,FerdinandTavadzeInstituteofMetallurgyand
MaterialsScience
177MerabKostavaAvenue,Tbilisi,0175,Georgia
2

15AlexanderKazbegiAvenue,Tbilisi,0160,Georgia

*1

chkharti2003@yahoo.com;2t_otari@hotmail.com;d_gabunia@hotmail.com

Received27September,2012;Accepted25January,2013;Published9June,2014
2014ScienceandEngineeringPublishingCompany

Abstract
Boronisotopesubstitutioninboronrichlatticesisimportant
because many properties of such materials are structure
sensitive.There are measured the unit cellexpansion at the
room temperature and temperaturedependence of thermal
expansion for rhombohedral boron, when 11B atoms are
replaced by 10B atoms. Theoretical analysis of experimental
results associates the observed changes in structures of
samplesofvariousisotopecompositionswithisotopeeffects
ratherthanwithtechnologicallyconcomitantimpurities.
Keywords
IsotopicEffect;LatticeExpansion;Boron

Introduction
Allboron structures, boron alloys, compounds and
composites form the class of materials suitable for
fabricationofdevicesandproducts,whichcanbeused
in extreme conditions of high temperatures,
chemically aggressive environments, strong electric
fields, irradiation, etc. Since boron can be found in
form of two stable isotopes 10B and 11B with masses
differing by ~10%, the physical properties of boron
modificationsandboronrichsolidsareexpectedtobe
significantlyaffectedbytheirisotopiccompositions.
Indeed, there is known a number of boron isotopic
effects: fluctuations of the equilibrium positions of
atoms and of the electronphonon coupling constant
can lead to the intrinsic electron localization in
semiconducting boron characterized by the narrow
electron bands [1], as well as affect the band gap and
radiativetransitionsinboronnitrideBNnanotubes[2];
changes in the isotopic composition shift the phonon
frequenciesinboroncarbideB4C[3],boroncarbidesof
composition B12+xC3x, boron arsenide B12As2, boron

phosphide B12P2 and boron oxide B12O2 [4], and also

some dodecaborides [5]; the heat flow increases in
isotopicallypurerhombohedralboron(B)crystals
[6] and BN nanotubes [7] because of decrease in the
phonon scattering; replacement of one of the boron
isotopebyanotherchangesthecriticaltemperature[8]
and the anisotropy properties [9] of the high
temperature superconductor magnesium diboride
MgB2;aswellasmeltingtemperature[10]andmelting
enthalpy[11]ofelementalboronitself;11Bsubstitution
alsoaffectsthesuperconductivityofMgCNi3[12].
Variations in isotopic composition are known to
influence main characteristics of the crystalline
semiconductorsnotonlybytherenormalizationofthe
phonon spectrum, but also through the changes in
latticeparameters[1315].
The purpose of present work is experimental and
theoretical estimation of the isotopic effect on the
structure of B, the ground state modification of
boron.
Experimental
Coarsecrystalline B samples were produced by
floatingzone refining of the 10B (enrichment 97.2%,
purity 98.5%) and 11B (enrichment 99.8%, purity
98.3%) isotopically modified powders mixed at
certain compositions. With the purpose of relaxation
of the strains arisen in the production process,
elimination of pores, and healing of microdefects in
crystals, before testing samples were exposed to
annealing for 10h in argon atmosphere at
temperaturesupto~1300K.
Contents of main metallic impurities in zonerefined

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www.mejournal.orgJournalofMetallurgicalEngineering(ME)Volume3Issue3,July2014

specimenswerefollowing:Alabout0.001,Ca0.004
0.008, Cu 0.001 0.003, Fe less than 0.001, Mg
0.001 0.003, Mn less than 0.001, and Ni 0.001
0.002wt%.Besides,theycontained0.0100.014wt%
Si.AsforthecarbonC,themajorimpurityinB,its
content in initial powders was ~1wt%, while that in
refinedsampleswaslessthan0.06wt%.AlltheseB
specimens were produced using the same initial
material (highly pure boron powders) in the same
technological conditions; measurements were also
performedusingthesameequipmentandmethods.
Xray diffraction patterns were recorded at room
temperature using automatic Xray diffractometer
HZG4A. Software allowed scanning of the most
reliablemaximaforthepurposeofmeasuringtheB
unit cell parameters. Continuous diffractograms from
the rotating samples were obtained using the nickel
filtered radiation, anode voltage 2030kV, anode
current 1520mA, counting rate 103pps, time
constant 3s1, plotter sensitivity 100mV/cm2.
Averaged errors of measurements of the hexagonal
unit cell parameters ahex and chex were 0.0007 and

FIG.1ETARHOMBOHEDRALBORONLATTICECONSTANT
INDEPENDENCEON10BISOTOPECONTENT;SQUARES
EXPERIMENTALVALUES,LINETRENDTHEORETICALLY
EXPECTEDFROMTHEQUASICLASSICALBBINTERATOMIC
POTENTIAL

0.0009, respectively. This translates into averaged

error of 0.0005 for the unit rhombohedron edge a
values,whicharecalculatedfrom ahex and chex .
Xray structural analysis of the studied samples
reveals the general trend of growth of the unit
rhombohedron edge a in dependence on the 10B
isotope content in the range 0.297.2 %. The results
arepresentedinFig.1andTable1.
Hightemperature thermal expansion l / l of the
B specimens with sizes of 33(1012)mm3 has
been investigated in the temperature range
4001100K using vacuum quartz dilatometer
equipped with inductive sensor. Heating rate was
3K/min. Errors of relative elongation and
temperature measurements were 3% and 0.5K,
respectively. The elongations temperaturecurves for
samples with relatively low and relatively high
compositionof10BisotopeareshowninFigs.2and3.

(1)

TABLE1LATTICECONSTANTVALUESOFETARHOMBOHEDRALBORON
SAMPLESWITHVARIOUSISOTOPICCOMPOSITIONSAT
ROOMTEMPERATURE

No
1
2
3
4
5
6
7

98

10

Bcontent,%
0.2
1.8
10.0
19.0
60.0
87.8
97.2

Latticeparametera,
10.1233
10.1279
10.1335
10.1366
10.1436
10.1543
10.1560

(2)
FIG.2THERMALEXPANSIONOFETARHOMBOHEDRAL
BORONCRYSTALSCONTAINING1.8(1)AND10.0%10B(2);
CIRCLESEXPERIMENTALPOINTS,CROSSESDATA
CALCULATEDFROMTHEEXPERIMENTALRESULTSUSING
UNIVERSALTHEORETICALRELATION

JournalofMetallurgicalEngineering(ME)Volume3Issue3,July2014www.mejournal.org

where a is the interatomic distance; a0 is its

equilibrium value corresponding to the potential
energy minimum U (a0 ) ; c 0 and g are the
constants at harmonic and anharmonic terms,
respectively.
Constant g is positive or negative depending on the
signofthermalexpansioncoefficient.Thereareboron
rich solids, e.g. some rareearthmetal dodecaborides,
withnegativethermalexpansioncoefficientincertain
temperature ranges [23]. This fact is considered as a
consequence of nearly noninteracting free oscillations
of the metal ions in cavities of a simple cubic lattice
formed by B12 cage units. However, the B structure
has only covalent bonds (some deficit of the bonding
electrons characteristic for ideal structure in real B
crystals is exactly compensated by the point defects
stabilizingthestructure[24]).Then,itisnotsurprising
that thermal expansion coefficients for all crystalline
modifications of boron are positive [2528]. This is
why a boron crystal can be modeled by the assembly
ofdiatomicbondswith g 0 .

(1)

Accordingtothemodel,theaveragedrelativechange
in equilibrium interatomic distance a0 / a0 caused by
anharmonic correction to the harmonic potential
equalsto
a0

3gE
3g h
h

.(2)
2
2
a0
4a0 c
4a0 c 2 exp(h / kT ) 1

(2)

Here E istheaveragedenergyofrelativeinteratomic
vibrations in diatomic system within the harmonic
approximation.

FIG.3THERMALEXPANSIONOFETARHOMBOHEDRAL
BORONCRYSTALSCONTAINING60.0(1)AND97.2%10B(2);
CIRCLESEXPERIMENTALPOINTS,CROSSESDATA
CALCULATEDFROMTHEEXPERIMENTALRESULTSUSING
UNIVERSALTHEORETICALRELATION

Itwasdemonstrated[29]thatsamesimplerelationcan
be obtained using rigorous statistical method, while
macroscopic theory of thermal expansion based on
corresponding diatomic model allows estimating [30]
thethermalexpansioncoefficientvaluesfornumberof
crystalline substances. Diatomic model is successfully
used in calculations of the anharmonicity effects in
solidsaswell[31].

Theorizing
Isotopiccompositioneffectonthecrystallinestructure
built up from the light atoms theoretically can be
considered using some firstprinciples approaches
[1618] or special semiempirical pair interatomic
potentials(forinstance,parameterizedinformofMie
LennardJones [1921]). However, such calculations
performedforsemiconductorswithsimplecrystalline
structures are practically impossible in case of B
structurewith105regularatomicsitesintheunitcell.
Therefore, our analysis will be carried out within the
framesofthediatomicmodelofacrystal[22].

Ingeneral,theaveragedenergyofrelativeinteratomic
vibrations in diatomic system within the harmonic
approximation is a sum of two terms. One of them,
h / 2 ,istemperatureindependentandrelatedtothe
zeropoint vibrations with cyclic frequency , while
another is temperature dependent and related to the
thermalexcitations.Ifthelatticetemperature T islow,
h / kT 1 , the main contribution in E is zeropoint
vibrations and thus it can be approximated as
E h / 2 . At high temperatures, h / kT 1 , the

In this model, the pair BB interatomic interaction

potentialenergy U canbewrittenas
U (a ) U (a0 ) c(a a0 ) 2 g (a a0 )3 ,(1)

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www.mejournal.orgJournalofMetallurgicalEngineering(ME)Volume3Issue3,July2014

In general case, function ( x) exhibits the maximum

vibrationenergyofatomsismainlydeterminedbythe
crystal temperature, E kT , and not by their masses.
This results in no isotopic composition influence on
the interatomic distances mediated by the thermally
excited phonons. Thus, at any temperature (for
example, at room temperature), isotopic composition
influence on the lattice parameter is quantum effect
exclusively related to the zeropoint vibrations and,
consequently,intheformula(2)onecansubstitute E
for h / 2 eveninthehightemperaturerange.

attheconcentrationof

xmax

M
2 1 2
M1

M2
2 2 1 2
1

M1
M1

However, condition M 1 M 2

.(6)

yields inequality

xmax 1 contradictingtotherestriction 0 x 1 .

Letusfirstlyconsiderthecasewhenthemassesofall
constituent atoms have one and same value and
denotereducedmassofanyatomicpairby .Inthis

Equation (5) determines a relative change in a

structural parameter value arisen as a result of
substitution of the x part atoms of isotope with mass
M 1 by theatoms ofisotope with mass M 2 . Note that

case 2 2c / and

a0
3hg
.(3)

a0
4a0 c 2c

both coefficients of the linear form in parenthesis are

positive, and first coefficient exceeds second one if
M 1 M 2 ; besides, g 0 . Consequently, substituting

The right part of the above formula would describe

anharmonic relative changes in any structure
parameter of a crystal if the crystal contains only
chemically identical atoms with equal masses. It is
convenient to analyze the isotopic composition effect
on the structure parameters by considering elemental
boron crystal with a random distribution of two
isotopesinitsotherwiseperfectlattice.

theheavierisotopesbythelighteronesonecanexpect
the quadric (in respect to concentration) expansion of
crystal structure parameters: ( x) 0 . However, for
most chemical elements, including boron, M 1 M 2
(only exception is hydrogen) and the linear form in
parenthesis is almost constant. It means that ( x)
functionisnearlylinear: ( x) max x ,where

Namely, aiming to separate isotopic contribution, we

suppose that crystal consists of two isotopes with
masses M 1 and M 2 at M 1 M 2 and with relative

max

concentrations x and 1 x randomly distributed in

the lattice sites ( 0 x 1 ). There exist three types of
diatomic pairs with reduced masses of M 1 / 2 , M 2 / 2

1
1

(7)
4a0 c c M 1
M 2
3hg

denotes maximal expansion when all the heavier

isotopesaresubstitutedbythelighterones( x 1 ).

and 1/ (1/ M1 1/ M 2 ) , and probabilities of x 2 , (1 x) 2

and 2 x(1 x) ,respectively.Then,generalizedequation
(3)leadsto
1
a0 ( x)
3hg x 2
(1 x)2
1

x(1 x) 2

.
a0
M2
4a0 c c M1
M1 M 2

(4)
Heresecondtermexpressestherelativechangeinthe
structuralparameterofmonoisotopiccrystal(builtup
onlyfromatomsoftheheavierisotope)causedbythe
thermaleffect.Asfortheisotopiceffect,itisexpressed
bythereminder

FIG.4BORONBORONBINDINGENERGYINDEPENDENCE
ONINTERATOMICDISTANCE

The numerical estimations of isotopic composition

effectontheboroncrystalstructureparametersgiven
below are based on BB interatomic interaction
potential function obtained previously [32,33] within
the
quasiclassical
approach.
Corresponding
dependence of the binding energy EBinding (a) of this

3hgx 1
1
2
2

( x)

4a0 c c M1 M 2
M 2

100

3hgx 2 1
1
1
1
2
.(5)

4a0 c c M1 M 2
M1
M 2

JournalofMetallurgicalEngineering(ME)Volume3Issue3,July2014www.mejournal.org

coefficients and for two crystals with different

averaged masses of constituent atoms M and M ,
respectively:

diatomic system from the interatomic distance a is

presentedinFig.4.
Note that a parameter of the corresponding potential

curve like the core charge of Z * =3.151, which is near

theboronatomvalenceof3,alreadywaswithsuccess
applied[11]tointerpretisotopiccompositioneffecton
boron melting characteristics. This curve leads to
equilibrium values of interatomic distance and
binding energy of a0 =3.37au and EBinding (a0 )

(T ) T

In case of two isotopes, the averaged mass M is

determinedas
M xM1 (1 x) M 2 .(9)

=0.103au.Iftheatomicmassofboronistakenasthe
mass weighted according to its natural isotopic
composition, the relative vibration frequency in B
B diatomic system is =4.80103au. These quasi
classical values deviate only by few percents from
experimentalbondlengthsinthemainstructuralunit
of boron and boronrich compounds icosahedron
with boron atoms at vertexes 3.40au [34],
dissociation energy 0.099au [35], and oscillatory
quantum 4.79103au [36] of diboron molecule B2,
respectively.

Itiseasytomodifyequation(9)forelongation :

M M
(T ) T
.(10)

M M

Figs.2 and 3, together with experimental data, show

points calculated from the elongationtemperature
curves using universal relation (10). There is a good
agreement between observed and calculated points.
Thus, in temperature range 4001100K, the
experimental curves of thermal expansion of the B
samples with various isotope compositions with
satisfactory accuracy follow the required universal
relation[14].

Thus, the quasiclassical BB interaction potential

curvetogetherwithequation(5)seemstobeusefulfor
estimation of the isotopic composition effect on the
boronlatticeparameters.

Note that Figs.2 and 3 represent data of thermal

expansionforBsampleswithrelativelylow(1.8and
10.0%) and relatively high (60.0 and 97.2%) contents
of 10B isotope, respectively. A curve is made up from
the experimental points for one (labeled) isotopic
composition and theoretical points evaluated for this
composition from the experimental ones for another
(counterpart) isotopic composition using universal
relation between two temperaturecurves of the
samples with different isotopic compositions. On the
one hand, errors in elongation measurements are
about3%.Ontheotherhand,itisevidentthatrelative
difference between curves obtained for B samples
withdifferentisotopiccompositionshouldbelessthan
maximal relative difference between masses of two
boron stable isotopes ~10%. Therefore, if the points
shown in Figs.2 and 3 are combined, the difference
betweencurveswillbebarelydistinguishable.Inspite
ofthis,onemaybelievethattheseexperimentalcurves
demonstrate universal theoretical relation valid for
isotopiceffect.

Trendanalysisofthequasiclassicalpotentialcurvein
the vicinity of equilibrium point yields the factors at
harmonic and anharmonic terms: c 0.12au and
g 4.00au.Takingintoaccountmassesofisotopes 10B
and 11B ( M 1 =10.01 and M 2 =11.01, respectively) we
gettheconstantdeterminedbytheequation(7)forthe
relative change in structure parameter under the
boron atoms isotopic replacement in the lattice sites:
max 0.0042. Thereby, the maximal isotopic effect (it
occurs at x 1 meaning that 11B is completely
substitutedby10B)isestimatedas0.42%.
A line described by the approximated equation
( x) max x , i.e. with slope of ~0.0042, is shown in
Fig.1 together with the experimental points. It is
evident that the theory explains general trend of the
lattice constant growth with lighter isotope
concentration.Thesignandorderofmagnitudearein
agreement with the theoretical estimation based on
quasiclassical BB interatomic potential, from which
follows the approximately linear concentration
dependenceoftheboronrichcrystallatticeconstant.

The isotopic changes in B lattice parameter

measuredatroomtemperature(Fig.1)arelargerin10B
enriched crystals, in agreement with quantum
correlation formula (7) determining isotopic effect at
anyfixedtemperature.However,thesameorderdoes
not to work for the thermal elongation temperature

The temperature dependence of thermal expansion

has been analyzed based on the Zhernovs universal
relation [14] between the thermal expansion

M
.(8)
M

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www.mejournal.orgJournalofMetallurgicalEngineering(ME)Volume3Issue3,July2014

curvespresentedinFigs.2and3.Theexplanationmay
be related with the losses of linearity: according to
general formula (2), at sufficiently high temperatures,
h / kT 1 , averaged relative elongation of a crystal
isalinearfunctionoftemperaturealmostindependent
from its isotopic composition, whereas at relatively
lower temperatures it should reveal slight, but
complicatedtemperatureandaveragedisotopicmass
dependences.

[8] Budko SL, Lapertot G, Petrovic C, Cunnigham EC,

Anderson N, Canfield PC. Boron isotope effect in
superconductingMgB2.Phys.Rev.Lett.2001;86:187780.
[9] SchneiderT,diCastroD.Pressureandisotopeeffecton
theanisotropyofMgB2.Phys.Rev.B2005;054501:14.
[10] Chkhartishvili L, Gabunia D, Tsagareishvili O,
Metreveli V. Estimation of isotopic composition effect
on substance melting temperature. Bull. Georg. Acad.
Sci.2004;170:5302.

Conclusion

[11] Chkhartishvili LS, Gabunia DL, Tsagareishvili OA.

Regardless of the fact that B specimens with

differentisotopiccompositionhavedifferentimpurity
contents too, a satisfactory agreement obtained
between experiment and theory shows that detected
changes in rhombohedral boron micro and macro
structuralparameterstoagreaterextentareofisotopic
origin.

Estimation of the isotopic effect on the melting

parametersofboron.Inorg.Mater.2007;43:5946.
[12] KlimczukT,AvdeevM,JorgensenJD,CavaRJ.Effectof
B substitution on the superconductivity of MgCNi3.

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Phys.Rev.B2005;184512:15.
[13] ZhernovAP.Staticdisplacementsofatomsnearisotopic
impuritiesandresidualresistivity.JETP1998;87:11728.

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Lomidze GP, Khulelidze DE, Tsagareishvili DSh,

Levan S. Chkhartishvili was born in Tbilisi, Georgia, June

13, 1957, graduated the Ivane Javaklishvili Tbilisi State
University(1980)andpostgraduatedtheFerdinadTavadze
Institute of Metallurgy and Materials Science (1986). Hi is
Master in Theoretical Physics (1980), Candidate (1989) and
Doctor (2006) of Sciences in Solid State Physics, Ivane
JavaklishviliTbilisiStateUniversity.

Tsagareishvili OA. Thermal expansion of boron and

boroncarbide.J.LessComm.Met.1986;117:15961.
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of rhombohedral boron. J. Alloys & Comp.
1998;267:548.
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L. Chkhartishvili is Professor at the Department of

Engineering Physics of the Georgian Technical University
and Researcher at the Laboratory for Boron and Powdered
Composite Materials of the Ferdinand Tavadze Institute of
Metallurgy and Materials Science. He worked at the Ilia
State University, Liquid Light Inc Labs, ResearchIndustrial
AssociationMion,etc.L.Chkhatishviliistheauthorofabout
190 scientific publications, among them: QuasiClassical
Theory of Substance Ground State (2004, Tbilisi: Tech. Univ.
Press,258pp.);Quasiclassicalapproach:Electronicstructure
ofcubicboronnitridecrystals(J.SolidStateChem.,2004,177,
2, 3959); Analytical optimization of the lattice parameter
using the binding energy calculated in the quasiclassical
approximation (Phys. Solid State, 2006, 48, 5, 84653); On
quasiclassical estimations of boron nanotubes groundstate
parameters (J. Phys. CS, 2009, 176, 012013, 19); Relative
stability of BN nanotubes (Solid State Sci., 2012, 14, 11/12,
16648); Interaction between neutronradiation and boron
containing materials (Radiation Synthesis of Materials and
Compounds,2013,BocaRaton:CRCPressTaylor&Francis
Group,Ch.34380);Frequenciesofvibrationslocalizedon
interstitial metal impurities in betarhombohedral boron
basedmaterials(Am.J.Mater.Sci.,2014,4,2,103110).

expansionoftetragonalboron.Int.Conf.ModernMater.
Sci.2005;1:4634.
[28] Gabunia D, Tsagareishvili O, Lezhava D, Gabunia L,
Antadze M, Darsavelidze G, Tanaka T. Peculiarities of
some

physicalmechanical

characteristics

of

monoisotopes B, Bandnaturalboron.J.SolidState
10

11

Chem.2006:179:29448.
[29] Frenkel YaI. Introduction in Theory of Metals. 1950;
MoscowLeningrad:GITTL.
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Moscow:Nauka.
[31] Slutsker AI, Gilyarov VL, Lukyanenko AS. Energy
features of an adiabatically loaded anharmonic
oscillator.Phys.SolidState2006;48:194753.
[32] ChkhartishviliL,LezhavaD,TsagareishviliO,GuluaD.
GroundstateparametersofB2,BC,BNandBOdiatomic
molecules.Trans.AMIAG1999;1:295300.
[33] Chkhartishvili L, Lezhava D, Tsagareishvili O. Quasi

His current and previous research interests are: space and

electronic structures of bulk and nanoscale dielectrics and
semiconductors (boron, boron nitride, silicon, germanium,
gallium arsenide, gallium nitride) and their electronic
properties, as well as nanosystems and isotopic effects in
solids.

classical determination of electronic energies and

vibrationfrequenciesinboroncompounds.J.SolidState
Chem.2000;154:14852.

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