X線中性子PDF解析による結晶性物質の局所構造解析の局所構造解析日本原子力機構量子ビーム応用研究部門日本原子力機構量子ビム応用研究部門樹神克明 1. PDF解析とは何か？その概念：動径分布関数、二体分布関数、原子対相関関数 2. 何がわかるのか測定方法 Mn 3 Cu 1-x Ge x Nの巨大負熱膨張と局所構造歪み Iikubo et al. PRL (2008) 結晶周期性をもたない構造歪み：局所構造歪み 3 今後の展開 LiMn 2 O 4 における伝導電子のガラス的凍結 3. 今後の展開 PDF解析を用いた新しい実験、解析手法

発表KEK 樹神提出用pf·š中性子PDF解析による結晶性物質の局所構造解析日本原子力機構量子ビ量子ビム応用研究部門ーム応用研究部門

Download PDF Report

Upload
hoangdieu
View
225
Download
0

Embed Size (px)

Citation preview

XPDF

1. PDF

2.

Mn3Cu1-xGexN Iikubo et al. PRL (2008)

3

LiMn2O4

3. PDF
PDF

RDFR(r)

R(r)dr : r dr

drr

R(r)dr : r dr

g(r) r 0 : 024 rrRrg

g(r) r

R(r)

PDF : G(r) 14 0 rgrrG

( )

G(r)
G(r) ibbQI Q)(

jjiji

i

ibbQI rrQexp)(

drQr

QrrgrNb )sin(41 022

N : b : Xf(Q)

drQrQrrdr

QrQrrgrNb )sin(4)sin(141 0

20

22

drQrrgrQIQS )sin(141)()( 0

22 Structure function :

drQrrgrNbQS 141)( 02 Structure function :

2 14 0 rgrrG

dQQrQSQrG )sin(1)(2)(
PDF

dQQQSQG )i (1)(2)( Q

dQQrQSQrG )sin(1)(2)(

Q

Q Q

15

20

25BiMnO

3

Q)

Structure function

QQ>2030-1

Q

0

5

10S(Q Q

Qdd 2:sin2 14

sin Q

0 10 20 30

Q (A-1)

X

X Q 30-10.4

TOFPDF

2
PDFJ-PARC XSPring-8

iMATERIABL20NOVABL21 BL14B1

KEK JAEA
PDF

r() r()

RietveldPDF

PDF

S(Q)

PDF

Q
Mn3Cu1-xGexN Cu or Ge

N

Mn x0.5

x0.15

K. Takenaka and H. Takagi : APL (2005) K. Takenaka and H. Takagi : APL (2009)

Fe64Ni36 Fe64Ni36
JRR 3 HRPD&TAS2Iikubo et al. PRB (2008)

cubic Para

700

600

JRR-3 HRPD&TAS2x

1. cubic

x=0.7

x=0.5cubic

cubic, Para

T-F m

agne

ti500400

300T (K

)

x=0.15cubic, 5gAF

Ferromagnetic

T4,

Ferri

mc

200

100

0

AF0

1.00.80.60.40.20.0x

2.5g

2.3B
Mn3Cu1-xGexNMn Cu Ge NPDF

Iikubo et al. PRL 101 (2008)

(Cu or Ge)

Mn3Cu0.5Ge0.5NPDF

(Cu or Ge)

NLANSCENPDFMn

LANSCENPDF

Mn-N Mn-MnMn-(Cu, Ge)

Mn6N Mn MnMn (Cu, Ge)

Mn-N Mn-N Mn-Cu,Ge
Mn6N

Mn3GeN (x=1.0)Mn6N tetragonal

xcubic

Mn6N
x

Mn3dN2p MnN MnN

x

PDF

PDF

x

x

x
LiMn2O4 LiMn2O4 Li

cubic Fd-3mLi, Mn, O, ,

Mn+3.5

Mn3d

Sugiyama et al.
LiMn2O4

Mn3+, Mn4+

,

PDF
J-PARCNOVABL21

90Rietveld

cubiccubicFd-3m

60

80 observedfi i f Fd 4

0

20

40

60 fitting for Fd-4m diff

-2)PDF

-60

-40

-20

0

G(r

) (A

-

1 2 3 4 5

-80

r (A)

1.4 < r < 10Rwp=16.0%
Mn3+, Mn4+orthorhombic : Fdddorthorhombic : Fddd

80observed

orthorhombic : Fddd80

observed

cubic : Fd-3m

20

40

60 fitting for Fddd diff

2)

20

40

60 fitting for Fd-4m diff

2)

-40

-20

0

G(r

) (A

-2

-40

-20

0

G(r

) (A

-2

1 2 3 4 5

-80

-60

1 2 3 4 5

-80

-60

r (A)

Rwp=8.6%r (A)

Rwp=16.0%

Mn3+ Mn4+Mn1-O : 1.986A Mn4-O : 1.895A

Mn-O

Mn3+Mn4+Mn2-O : 2.000A Mn5-O : 1.920AMn3-O : 2.013A

Mn Mn Mn3d
20boxcar refinement Qiu et al.20boxcar refinement

r cubicFd-3m20

40

60

Qiu et al.

cubicFd 3m

-20

0

20

G(r

) (A

-2)

r

r :

60

80

observed fitting for Fd-3mfitti f Fddd

40 observed fitting for Fd-3m

-20

0

20

40

fitting for Fddd

) (A

-2)

0

20

fitting for Fddd

r) (

A-2)

-80

-60

-40

20

G(r

)

60 62 64 66 68 0-40

-20

G(r

2 4 6 8 10

r (A)60 62 64 66 68 70

r (A)

rmax
Mn-Ormaxorthorhombic: Fdddorthorhombic: Fddd

Mn-O

rmax150Mn-OMn3.5+

rmax150cubic

Preliminary150
PDF1. Mn3Cu1-xGexN

Mn6NM N Mn6N

2 LiM O

Iikubo et al. PRL 101 (2008)

2. LiMn2O4 Mn3+Mn4+

d Mn3d

150
PDF PDF

1 PDF31. PDF3

2.

3. PDF