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HAL Id: jpa-00221171

https://hal.archives-ouvertes.fr/jpa-00221171

Submitted on 1 Jan 1981

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PHONON DISPERSION AND THERMOPHYSICAL

PROPERTIES OF SODIUM

O. Gupta

To cite this version:

(2)

JOURNAL DE PHYSIQUE

CoZZoque C 6 , suppZ6ment au n o 12, Tome 42, d6centbre 1982 page C6-380

PHONON DISPERSION AND THERMOPHYSICAL PROPERTIES OF SODIUM

O.P. Gupta

Physics Department, J . Christian CoZZege, AZZahabad, India.

A h s t r a c t

.-

An e q u i l i b r i urn c o n d i t i o n , w h i c h p r e s e r v e s t h e c r y s t a l

-

----

s t a b i l i t y , is d e r i v e d . T h i s c o n d i t i o n i n c o n j u n c t i o n w i t h r e c e n t d y n a m i c a l model i s employed t o s t u d y t h e phonon d i s p e r s i o n a n d t h s r m o p h y s i c a l p r o p e r t i e s o f h'a. T h e t h e o r e t i c a l r e s u l t s are i n g o o d a g r e e m e n t w i t h t h e e x p e r i m e n t a l v a l u e s . 1.

-

I n t r o d u c t i o n . -

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S o d i u f n i s k - l i e v e d t o r e p r e s e n t i n many r e s p e c t s t h e p r o t o t y p e of a f r e e e l e c t r o n m e t a l . ThFI e x p e r i m e n t a l r e s u l t s o n e l a s t i c c o n s t a n t s h ,

J

and t h e i r p r e s s u r e d e r i v a t i v e s [ l , 3-3 , s p e c i f i c h e a t L 6 - 4 Dehye-Wal l e r (UW) f a c t o r [lg

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a n d t h e r m a l e x p a n s i o n

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4 , 1 2 - 1 4 c a n ke u s e d t o t e s t t h e r e a s o n a b l e n e s s o f t h e i n t e r p r e t a t i o n i n terms of the f r e e e l e c t r o n model of Na. Tn t h e p r e s e n t p a p e r , we r e p o r t t h e p h o n o n d i s p e r s i o n , a n d t e m p e r a t u r e d e p e n d e n c e o f Dcbye t e r n 2 e r a t u r e

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DW f a c t o r , a n d G r i i n e i s e n p a r a m e t e r y o f N a o n t h e b a s i s of r e c e n t d y n a m i c a l model

b$

i n c o n j u n c t i o n w i t h an e q u i l i b r i u m c o n d i t i o n . T h e c o n d i t i o n , w h i c h p r e s e r v e s t h e c r y s t a l s t a b i l i t y , i s d e r i v e d by c o n s i d e r i n g Fermi, e x c h a n g e , a n d c o r r e l a t i o n e n e r g y o f c o n d u c t i o n el e c t r o n s

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2. Xode1.- F o r e q u i l i b r i u m , t h e f i r s t d e r i v a t i v e o f t h e p o t e n t i a l e n e - rqy E ( = E~

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E ~ ) o f t h e c r y s t a l must v a n i s h , i . e . , e ( d E L / d n ) a

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P = 0 , w h e r e -pe = dEe/&fi, (1) e

w h e r e & i s c r y s t a l volume, P t h e e l e c t r o n p r e s s u r e , E" t h e p o t e n t i a l e n e r g y d u e t o i o n - i o n i n t e r a c t i o n , a n d E~ t h e e l e c t r o n e n e r g y . The F e r m i , e x c h a n g e , a n d c o r r e l a t i o n

bd

p a r t s o f E@ c a n be w r i t t e n a s : The e ~ u i l i b r i u m c o n d i t i o n E q n . i l ) w i t h t h e a i d o f Eqn.(2) t a k e s t h e w h e r e a. is the Bohr r a d i u s , L t h e c h e m i c a l v a l e n c e ,

ro

t h e i n t e r e l e c t r o n s p a c i n g , a n d A . ( j = 1,2) a r e t a n g e n t i a l p a i r p o t e n t i a l f o r c e 3 c o n s t a n t s . S o l u t i o n o f Eqns. (12-15

b5]

,3) d e t e r m i n e t h e unknown f o r c e

(3)

c o n s t a n t s i n t e r m s o f e l a s t i c c o n s t a n t s Ci and o n e ZB f r e q u e n c y . 3 . N u m e r i c a l Computation.- E x p e r i m e n t a l v a l u e s o f C a n d o t h e r p a r a - i j meters a t 90 K u s e d i n c a l c u l a t i o n s a r e : Cll= 0.808, C12= 0 . 6 6 4 , Cs4= 0.586 ( a l l i n u n i t s of l o l 1 d y n

u ,

a = 4.24

8,

d e n s i t y = 1 . 0 0 1 4 gm ~ m ' ~ , yT( 100)=3.58 THz

,

a n d (m*/m) = 1.0

@a

.

The c a l c u l a t e d v a l u e s o f t h e f o r c e c o n s t a n t s are: A1= 2.792, B = -1.923, A = 0.021,B2= -5.301, 1 2

a n d a K e = 11.588 ( a l l i n u n i t s o f

lo3

d y n an-'). The. phonon d i s p e r s i o n , l a t t i c e s p e c i f i c h e a t , and DW f a c t o r a r e c a l c u l a t e d a s u s u a l [15]

.

To c a l c u l a t e r

,

w e £011-ow o u r paper[l:19)

.

I n t h e p r e s e n t scheme t h e f o u r p a r a m e t e r s (A1, A2, B1, B2) a r e r e d u c e d t o t h r e e ( A 1 , B1, B2) by t a k i n g a s u i t a b l e r a t i o of A1 /A2 w h i c h g i v e s a b e t t e r f i t o f phonon d i s p e r s - i o n . I n t h e p r e s e n t c a l c u l a t i o n s , w e u s e dC /dP v a l u e s borrowed i j f r o m r e c e n t p a p e r s

p,

3 - g

,

a n d t e m p e r a t u r e d e p e n d e n t v a l u e s of C 127 a n d l a t t i c e p a r a m e t e r

kd

.

ij 4.

---

R e s u l t s

--

and D i s c u s s i o n

---

.-

W e d i s p l a y o u r t h e o r e t i c a l r e s u l t s f o r phonon d i s p e r s i o n a l o n q w i t h t h e e x p e r i m e n t a l v a l u e s [17] i n F i g . 1. The a g r e e m e n t b e t w e e n t h e o r y a n d e x p e r i m e n t i s v e r y g o o d - L a t t i c e s p e c i f i c - PeES6NT CALCULI\IION EXPERIMENTAL Poll-5 0

.

N A R l l N FICW A N I MARTIN + msERI5 A 51MOW A M ZEIOLBI) A PARWNSON A M O U A R R I M T M

i

r U 20 40 60 80 TCKi- 100 Fiq.2: Debye t e m p e r a t u r e o f Na a s a f u n c t i o n of t e m p e r a t u r e . ' 2 ' i h e a t e x t r a c t e d f r o m e x p e r i m e n t s REDUCED WAVE VECTOR 5

FicJ.l:Phonon d i s p e r s i o n c u r v e s of

b-14

a n d o u r t h e o r e t i c a l r e s u l t s

-

N a a l o n g t h e symmetry d i r e c t i o n s . a r e c o n v e r t e d i n

@.

T h e s e are

t

p l o t t e d i n F i g . 2. T h e t h e o r y LOO

-

THEORETICA CURVE e x h i b i t s good a g r e e m e n t w i t h t h e e x p e r i - ments down t o

l o

K . The v a r i o u s measure- m e n t s a r e n o t v e r y c o n c o r d a n t w i t h o n e a n o t k r . C r y s t a l l o g r a p h i c t r a n s f o n n a - t i o n

GI,

2 4 f rom b c c t o h c p l a t t i c e p h a s e a r o u n d 35 K c a u s e s u n c e r t a i n t y i n t h e e x p e r i m e n t a l measurements a n d a f f e c t s o u r c o m p a r i s o n . I n F i g . 3 , t h e c a l c u l a t e d DW f a c t o r s a l o n g w i t h t h e e x p e r i m e n t a l p o i n t s o f Dawton

pq

a r e

shown. The a g r e e m e n t between t h e o r y a n d F i g . 3 : DW f a c t o r of Na e x p e r i m e n t i s good. F i g . 4 e x h i b i t s t h e

-.

-

(4)

C6-382 JOURNAL DE PHYSIQUE r I

,

v a l u e s d e r i v e d f r o m t h e e x p e r i m e n t a l F i g . 4 : G r i i n e i s e n p a r a m e t e r o f N a a s a f u n c t i o n o f t e m p e r a t u r e . PRESNTS CALCULATDNS - 0 A N l m 5 - - M A R T I E O N

,. -.-HO AND RafF

-.. --'- COULIWARO 1.2- 0 TO m e a s u r e m e n t s o f t h e r m a 1 e x p a n s i o n

P

, 4 , 1 2 - 1 4 a n d s p e c i f i c h e a t c8] d a t a . I t i s shown f r o m t h e F i g . 4 t h a t t h e g e n e r a l s h a p e of t h e t h e o - ret i c a l a n d e x p e r i m e n t a l Y -T/

@

c u r v e s i s s i m i l a r i n s p i t e o f t h e f a c t t h a t t h e m e a s u r e d v a l u e s a r e n o t v e r y c o n c o r d a n t w i t h o n e a n o t h e r . I t i s d i s c o n c e r t i n g t o f i n d t h a t how 0.4- much t h e t h e o r e t i c a l r e s u l t s d e v i a t e f r o m t h e e x p e r i m e n t a l p o i n t s d u e 0 :152.51(

-

EXPERIHENT~L Wmn A MARTIN HO A N 0 RUOFF A CORRUCClNl AND G N l E W Y T BEECROFT &NO SWENSON

0- I 0 SIEGEL AND OUlMBI

t o l a r g e s c a t t e r i n e x p e r i m e n t a l v a l u e s . Our r e s u l t s c o r r o b o r a t e t h e 0 5 1.5 2 B a r r o n ' s

[23

p r e d i c k i o n t h a t r e m a i n s c o n s t a n t t o a f e w p e r c e n t down t o a b o u t

@

/ 3 . T h e p r e s e n t s t u d y d e m o n s t r a t e s t h a t t h e s i m 2 l e model p m v i d e s a g o o d o v e r a l l u n d e r s t a n d i n g o f phonon d i s p e r s i o n a n d t h e m o p h y s i c a l p r o p e r t i e s of Na. R e f e r e n c e s

[I] Daniels,W.B., P h y s . R e v . ~ ( 1 9 6 0 ) 1246; Quimby, S.L. a n d S i e g e l , S . ,

F h y s . Rev.

54

( 1 9 3 8 ) 293, 7 6 .

a

Diederich,ikl. a n d T r i v i s o n n o , J . , J . P h y s . C h e m . S o l i d s =( 1 9 6 6 ) 637. 131 M a r t i n s o n , R.H., P h y s . Rev. 1 7 2 ( 1 9 6 9 ) 902.

141 H0,P.S. a n d Ruoff ,A.L., J . ? h f s . Chem. S o l i d s E ( 1 9 6 8 ) 2101.

[5] C o u l t h a r d , X.H., J. P h y s . s ( 1 9 7 0 ) 8 2 0 . [fj RobeP&, L.X., P r o c . P h y s . S o c .

23

( 1 9 5 7 ) 7 4 4 . 17) F i l b y , Z . D . a n d Martin,D.L., P r 0 c . R . S o c . ( 1 9 6 3 ) 1 8 7 . [8] N a r t i n , D.L., P r o c . R. S o c . ( 1 9 6 0 ) 4 3 3 . 193 S i m o n , F . a n d Z e i d l e r , W . , P h y s . Chem. a ( 1 3 2 6 ) 383.

[lo3

P e r k i n s o n , D . Y . and S u a r r i n q t o n , J . E . , P r o c . P h y s . S o c . g ( 1 9 5 5 ) 7 6 2 .

[la

Dawton, R.H.V.K., P r o c . P h y s . Soc. 43 ( 1 9 3 7 ) 294.

( 1 4 B e e c r o f t , R . 1

.

a n d Swenson,C.A.,

~ . P h ~ s

. ~ % m . ~ o l i c l s . ~ ( l 9 6 1 ) 329. t l 3 ] M a r t i n , D.L., Phys. Rev.

139

( 1 9 6 5 ) A150.

[lq

C o r r u c c i n i , R . J. a n d Gniewek, J . J . , T h e r m a l E x p a n s i o n o f T e c h n i c a l S o l i d s a t low T e m p e r a t u r e s , NBS. W a s h i n g t c n ( 1 9 6 1 )

.

hd

Gupta,O.P. a n 6 Hemkar, R . P . , I1 Nuovo C i r n e c t o

S E

( 1 9 7 8 ) 255. [Id G e l l n a n , M . a n d Brueckr,er,K . A e , Fhys.Rev.

106

( 1 9 5 7 ) 3 6 4 .

[.73t.;oods,~.D.R., I?rockhouse,R.N., Harch,R.H., S t e w a r t , A . T . and Bowers,

R . , P h y s . Rev. l 2 3 ( 1 9 6 2 ) 1 1 1 2 .

~ e a i r e , ~ .

,

F r o c . P h y s . S o c .

Z

41967) 356.

1191 ~ h a ~ ~ o , H . L . , Ou;;ta,C.P

.

a n 3 Hemkar,W . P . , Z.Phys.Chem -801 i d s

2

(i978) 4 5 .

l2d P e a r s o n , W.B., A 5 a n d h o c k o f L a t t i c e S ~ a c i n g s an? S t r u c t u r e o f I l e t a l s a n d A l l o y s i ~ e r g a m o n : hY, 1 5 5 9 ) .

b f l B a r r e t , C.S., A c t a C r y s t . 9 ( 1 9 5 6 ) 671.

[2a s t e r n , E . A . , P h y s . Rev. ( 1 9 6 1 ) 397.

[ 2 3 B a r r e n , T.H.K., P h i l . Kag.

46

( 1 9 5 5 ) 77.0: Ann. ~ h y s . (U.S.A.; 1 ( 1 9 5 7 ) 7 7 .

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