Temperature Dependent Micro-Structure of KAlF4 from Solid to Molten States

doi:10.3390/ma11101846

CORC > 合肥物质科学研究院 > 中国科学院合肥物质科学研究院 > 中科院安徽光学精密机械研究所

	Temperature Dependent Micro-Structure of KAlF4 from Solid to Molten States
	Ma, Nan 2; You, Jinglin 2; Lu, Liming 1; Wang, Jian2 ; Wan, Songming 3
刊名	MATERIALS
	2018-10-01
卷号	11 期号:10 页码:12
关键词	KAlF4 in situ layered structure [AlF6](3-) octahedra [AlF4](-) tetrahedra
ISSN号	1996-1944
DOI	10.3390/ma11101846
通讯作者	You, Jinglin(jlyou@staff.shu.edu.cn)
英文摘要	In situ high temperature X-ray diffraction and Raman spectroscopy were used to investigate the temperature dependent micro-structure of KAlF4. Density functional theory was applied to simulate the structure of crystalline KAlF4 while a quantum chemistry ab initio simulation was performed to explore the structure of molten KAlF4. Two crystal polymorphs demonstrated to be present in solid KAlF4. At the temperature below 673 K, it belongs to the tetragonal crystal system within the P4/mbm space group, while the high temperature phase is attributed to the monoclinic crystal system within the P2(1)/m space group. Both polymorph KAlF4 phases are characterized by a layered structure consisting of K+ and [AlF6](3-) octahedra, each of the [AlF6](3-) octahedra equivalently shares four corners with other four [AlF6](3-) octahedra along the layer. The layered structure became unstable at higher temperatures and crashed when the temperature exceeded the melting point. It demonstrated that the molten KAlF4 consisted of predominant [AlF4](-) and a small amount of [AlF6](3-). The Raman spectrum of molten KAlF4 simulated by using a quantum chemistry ab initio method agreed well with the experimental Raman spectrum.
资助项目	National Natural Science Foundation of China[21773152] ; National 111 project (the Programme of Introducing Talents of Discipline to Universities)[D17002] ; Shanghai Committee of Science and Technology Fund, China[12520709200] ; State Key Laboratory of Advanced Special Steel, Shanghai University, China[SKLASS2015-01] ; State Key Laboratory of Advanced Special Steel, Shanghai University, China[SKLASS2017-02] ; State Key Laboratory of Advanced Special Steel, Shanghai University[SKLASS 2016-Z01] ; Shanghai Municipality for Science and Technology Development[YDZX20173100001316]
WOS关键词	GENERALIZED GRADIENT APPROXIMATION ; EFFECTIVE CORE POTENTIALS ; DENSITY-FUNCTIONAL THEORY ; RAMAN-SPECTROSCOPY ; MOLECULAR CALCULATIONS ; NAF-AIF(3) MELTS ; FLUORIDE MELTS ; VAPOR-PRESSURE ; HARTREE-FOCK ; SPECTRA
WOS研究方向	Materials Science
语种	英语
出版者	MDPI
WOS记录号	WOS:000448658400060
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; National 111 project (the Programme of Introducing Talents of Discipline to Universities) ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University, China ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; State Key Laboratory of Advanced Special Steel, Shanghai University ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development ; Shanghai Municipality for Science and Technology Development
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/39943]
专题	合肥物质科学研究院_中科院安徽光学精密机械研究所
通讯作者	You, Jinglin
作者单位	1.CSIRO Mineral Resources, Technol Court, Pullenvale, Qld 4069, Australia 2.Shanghai Univ, Sch Mat Sci & Engn, State Key Lab Adv Special Steel, Shanghai Key Lab Adv Ferromet, Shanghai 200444, Peoples R China 3.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Anhui Key Lab Photon Devices & Mat, Hefei 230031, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Ma, Nan,You, Jinglin,Lu, Liming,et al. Temperature Dependent Micro-Structure of KAlF4 from Solid to Molten States[J]. MATERIALS,2018,11(10):12.
APA	Ma, Nan,You, Jinglin,Lu, Liming,Wang, Jian,&Wan, Songming.(2018).Temperature Dependent Micro-Structure of KAlF4 from Solid to Molten States.MATERIALS,11(10),12.
MLA	Ma, Nan,et al."Temperature Dependent Micro-Structure of KAlF4 from Solid to Molten States".MATERIALS 11.10(2018):12.