Abstract
The constitution of the binary system Ir-B has been established between 10 and 70 at.% boron for temperatures above 700°C based on differential scanning calorimetry, electron probe microanalysis, and isothermal low temperature annealing experiments (≤1000°C). Four binary phases have been found, namely Ir4B5+x , Ir5B4+x and the high and low temperature modification of Ir4B3-x . X-ray structure analyses were performed on single crystals of Ir4B5+x (x = 0, Ir4B5 type; space group C2/m; a = 1.05200(2), b = 0.289564(6) and c = 0.60958(1) nm, β = 91.156(2)°), Ir5B4+x (x=0, Ir5B4 type; space group I41/a; a = 0.62777(1) and b = 1.02599(2) nm) and on the low temperature modification of Ir4B3-x (x=0, IrB0.9 type; space group Cmc21; a = 0.27728(1), b = 0.75742(2) and c = 0.73152(2) nm). The high temperature modification of Ir4B3-x (WC type; space group \(P\overline 6 m2\); a = 0.28137(5) and c = 0.2828(1) nm) has been confirmed by X-ray powder diffraction. By means of the first-principle calculations, in combination with the evolutionary structural search algorithm, the compositions, structures and enthalpies of the Ir-B system have been investigated theoretically. Confirming the experimental observations on Ir4B5, Ir5B4 and Ir4B3, we have investigated several metastable phases at other stoichiometries, such as IrB, IrB2 and Ir3B2. We also proposed three thermodynamically and dynamically stable new structures of oF28-Ir4B3, oC8-IrB and mC10-Ir3B2, which may be synthesized under certain conditions.
中文摘要
本文通过 差示扫描量热法、电子探针以及等温低温退火处理, 系统地研究了铱硼二元体系在元素含量10%~70%;范围内 化 合物的结构及组成, 并成功的合成及表征了四种化合物: Ir4B5+x , Ir5B4+x ;以及Ir4B3;−129:832x 的高温和低温相. 运用单晶衍射法确定了Ir4B5+x (x = 0, Ir4B5;型; 空间群C2/m a = 1.05200(2), b = 0.289564(6), c = 0.60958(1) nm, β = 91.156(2)°), Ir5B4+x (x = 0, Ir5B4型; 空间群I 41/a a = 0.62777(1), b = 1.02599(2) nm);以及Ir4B3−x 低温相 (x = 0, IrB0.9型; 空间群Cmc 21 a = 0.27728(1), b = 0.75742(2), c = 0.73152(2) nm)的晶格常数及结构. 运用粉末衍射法确定了Ir4B3−x 高温相(WC;型; 空间群\(P\overline 6 m2\) a = 0.28137(5), c = 0.2828(1) nm)的晶格常数及结构. 通过 第一性原理计算结合结构演化搜索方法, 从理论上研究了该体系的组成, 结构以及相稳定性. 除了验证实验合成的Ir4B5, Ir5B4;以及Ir4B3;, 本文还预测了三个可能在一定条件下合成的新稳定结构: oF28-Ir4B3, oC8-IrB;以及mC10-Ir3B2.
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Isolde Zeiringer received her PhD degree in chemistry based on her thesis “Non-centrosymmetric Superconductors”, which was performed in the Institute of Physical Chemistry at the University of Vienna. Part of her thesis was performed at the research laboratory in Div. Bajas Temperaturas, CAB-CNEA, Bariloche, Argentina. Currently she has published eleven peer-review papers.
Xiyue Cheng was born in Kangding, Sichuan Province, China. She received her BSc degree from Central South University in 2011. Now she is a PhD candidate in the group of computational materials design at the Institute of Metal Research, Chinese Academy of Sciences. Her research interest focuses on high-throughput computational material design in the aspect of high-performance metallic borides. Xing-
Xing-Qiu Chen obtained his PhD degree in computational materials science at the University of Vienna in 2004 and completed the postdoctoral studies at Vienna Center of Computational Materials Science and Oak Ridge National Laboratory from 2005 to 2010. He is currently a professor at Shenyang National Laboratory for Materials Science funded by Hundred Talent Project. His research interests mainly focus on the computational material design on high-performance structural materials and strongly-correlated metallic alloys.
Peter Franz Rogl holds PhD degree in physics from the University of Vienna (1971) and venia docendi in physical chemistry (1980). Since 2004, he is a full professor at the chair of Physical Chemistry of Materials (Univ. Vienna). He won Sandoz research award of Sandoz Research Center in 1985; Felix Kuschenitz Price of Austrian Academy of Sciences for outstanding research in 1992. He has authored/co-authored more than 600 peer-review papers in journals and 22 books or chapters in books.
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Zeiringer, I., Cheng, X., Chen, XQ. et al. Crystal structures and constitution of the binary system iridium-boron. Sci. China Mater. 58, 649–668 (2015). https://doi.org/10.1007/s40843-015-0078-6
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DOI: https://doi.org/10.1007/s40843-015-0078-6