Grain size and structure distortion characterization of α-MgAgSb thermoelectric material by powder diffraction

doi:10.1088/1674-1056/aba09c

中国物理B ›› 2020, Vol. 29 ›› Issue (10): 106101-.doi: 10.1088/1674-1056/aba09c

Xiyang Li(李西阳)¹^,², Zhigang Zhang(张志刚)¹^,³, Lunhua He(何伦华)¹^,³, Maxim Avdeev(任洋)⁴, Yang Ren⁵, Huaizhou Zhao(赵怀周)¹, Fangwei Wang(王芳卫)¹^,²^,³^,†()

收稿日期:2020-05-21 修回日期:2020-06-18 接受日期:2020-06-29 出版日期:2020-10-05 发布日期:2020-10-05
通讯作者: Fangwei Wang(王芳卫)

Grain size and structure distortion characterization of α-MgAgSb thermoelectric material by powder diffraction

Xiyang Li(李西阳)^1,2, Zhigang Zhang(张志刚)^1,3, Lunhua He(何伦华)^1,3, Maxim Avdeev⁴, Yang Ren(任洋)⁵, Huaizhou Zhao(赵怀周)¹, and Fangwei Wang(王芳卫)^1,2,3,†

¹ Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
² School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 101408, China
³ Songshan Lake Materials Laboratory, Dongguan 523808, China
⁴ Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW 2234, Australia
⁵ X-ray Science Division, Argonne National Laboratory, Argonne, IL 60439, USA

Received:2020-05-21 Revised:2020-06-18 Accepted:2020-06-29 Online:2020-10-05 Published:2020-10-05
Contact: ^†Corresponding author. E-mail: fwwang@iphy.ac.cn
About author:
†Corresponding author. E-mail: fwwang@iphy.ac.cn
* Project supported by the National Natural Science Foundation of China (Grant No. 11675255) and the National Key R&D Program of China (Grant No. 2016YFA0401503).

摘要/Abstract

Abstract:

Nanostructuring, structure distortion, and/or disorder are the main manipulation techniques to reduce the lattice thermal conductivity and improve the figure of merit of thermoelectric materials. A single-phase α-MgAgSb sample, MgAg_0.97Sb_0.99, with high thermoelectric performance in near room temperature region was synthesized through a high-energy ball milling with a hot-pressing method. Here, we report the average grain size of 24–28 nm and the accurate structure distortion, which are characterized by high-resolution neutron diffraction and synchrotron x-ray diffraction with Rietveld refinement data analysis. Both the small grain size and the structure distortion have a contribution to the low lattice thermal conductivity in MgAg_0.97Sb_0.99.

Key words: diffraction, grain size, structure distortion, thermoelectric material

中图分类号: (X-ray diffraction)

61.05.cp

61.05.fm (Neutron diffraction) 84.60.Rb (Thermoelectric, electrogasdynamic and other direct energy conversion)

Xiyang Li(李西阳), Zhigang Zhang(张志刚), Lunhua He(何伦华), Maxim Avdeev(任洋), Yang Ren, Huaizhou Zhao(赵怀周), Fangwei Wang(王芳卫). [J]. 中国物理B, 2020, 29(10): 106101-.

Xiyang Li(李西阳), Zhigang Zhang(张志刚), Lunhua He(何伦华), Maxim Avdeev, Yang Ren(任洋), Huaizhou Zhao(赵怀周), and Fangwei Wang(王芳卫)†. Grain size and structure distortion characterization of α-MgAgSb thermoelectric material by powder diffraction[J]. Chin. Phys. B, 2020, 29(10): 106101-.

图/表 5

参考文献 19

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		Neutron diffraction	X-ray diffraction
Cell parameters:
a, b/Å		9.1706(7)	9.1723(3)
c/Å		12.7082(9)	12.7100(4)
V/Å³		1068.8(2)	1069.1(2)
Atom parameters:
Mg	x	−0.0232(4)	−0.030(2)
	y	0.2837(4)	0.284(2)
	z	0.1101(3)	0.1128(9)
Ag1	x	{0}	{0}
	y	0	0
	z	0.25	0.25
Ag2	x	0	0
	y	0	0
	z	0	0
Ag3	x	0.2239(3)	0.2243(4)
	y	0.2239(3)	0.2243(4)
	z	0.25	0.25
Sb	x	0.2353(4)	0.2357(3)
	y	0.4751(4)	0.4767(3)
	z	0.1180(3)	0.1172(2)
Mg–Sb bond distances:
b1/Å		2.937(5)	2.97(2)
b2/Å		2.948(4)	2.90(2)
b3/Å		2.952(4)	3.02(2)
b4/Å		3.247(4)	3.21(2)
b5/Å		3.460(5)	3.44(2)
b6/Å		3.871(4)	3.90(2)
Mg-Sb bond angles:
b1–b2/(°)		100.2(3)	99.9(3)
b1–b3/(°)		87.0(2)	85.4(3)
b1–b4/(°)		95.2(2)	94.8(3)
b1–b6/(°)		83.1(2)	81.7(3)
b2–b3/(°)		94.7(2)	94.6(3)
b2–b4/(°)		95.6(2)	97.5(3)
b2–b5/(°)		90.0(2)	91.8(3)
b3–b5/(°)		90.0(2)	89.8(3)
b3–b6/(°)		83.5(2)	82.1(3)
b4–b5/(°)		86.0(2)	87.5(3)
b4–b6/(°)		86.0(2)	85.8(3)
b5–b6/(°)		86.6(2)	86.3(2)
X and Y parameters:
X/(°)		–	0.36431
Y/(°)		0.184(6)	0.0012(2)
Size parameters:
GausSiz/(°)²		0.008(2)	0.000617(3)
Grain size/nm		28(4)	24(1)
Reliability factors^a:
R_wp/%		10.8	9.94
χ²		1.98	10.2

Grain size and structure distortion characterization of α-MgAgSb thermoelectric material by powder diffraction

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