过渡金属轻元素化合物高硬度多功能材料的设计

包括; 马帅领; 徐春红; 崔田

doi:10.7498/aps.66.036104

摘要

过渡金属在元素周期表中占有特殊位置，它们有较多的价电子、较高的电子密度、丰富的价态，通过在其中引入硼、碳、氮等易形成强共价键的轻元素原子形成化合物，是寻找新型多功能材料的重要手段.随着第一性原理计算理论的发展、电子计算机计算能力的提升、对硬度微观机制的理解的深入以及特定条件下物质对应的结构的预测软件的成熟，使得设计过渡金属化合物高硬度/超硬度新型多功能材料成为可能，目前这方面已经有了大量的工作.本文介绍了以硬度为主要性能的新型过渡金属化合物的设计基础，以及过渡金属轻元素化合物的研究现状，并对存在的问题进行了简述，可为新型高硬度多功能过渡金属化合物的设计及合成提供参考.

关键词:

Abstract

Transition metals have special characteristics, such as a large number of valence electrons, multi valence states, high electron density, etc. Introducing a light element, such as boron, carbon, nitrogen, oxygen, etc. into a transition metal is an important means for searching the new multifunctional hard materials. With the development of ab intio calculation, advance in computer and the more in-depth understanding of the nature of hardness, it is possible to design new multifunctional ultra-hard transitional metal with using the advanced structure searching software, which could now serve as the experimental syntheses of these materials. In the present article, we introduce the design of ultra hard multi functional transition metal materials. We first introduce some basic ideas of hardness and material design, then conduct some studies, afterwards we discuss some difficulties in this kind of research. Hopefully these results in the present study could be helpful for designing and synthesizing the ultra-hard multifunctional materials.

Keywords:

作者及机构信息

1.
吉林大学物理学院, 超硬材料国家重点实验室, 长春 130012

通信作者: 崔田, cuitian@jlu.edu.cn

基金项目: 国家自然科学基金（批准号：51632002，51572108，11634004，51032001，11104103）、教育部长江学者和创新团队发展计划（批准号：IRT_15R23）和国家自然科学基金国家基础科学人才培养基金（批准号：J1103202）资助的课题.

Authors and contacts

1.
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China

Corresponding author: Cui Tian, cuitian@jlu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 51632002, 51572108, 11634004, 51032001, 11104103), the Program for Changjiang Scholars and Innovative Research Team in University of Ministry of Education of China (Grant No. IRT_15R23), and the Fund for Fostering Talents in Basic Science of the National Natural Science Foundation of China (Grant No. J1103202).

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施引文献

[1]	Sung C M, Sung M 1996 Mater. Chem. Phys. 43 1
[2]	Veprek S 1999 J. Vac. Sci. Technol. A 17 2401
[3]	Yoo C S, Cynn H, Gygi F, Galli G, Iota V, Nicol M, Carlson S, Husermann D, Mailhiot C 1999 Phys. Rev. Lett. 83 5527
[4]	Li Q, Zheng W T 2016 Chin. Phys. B 25 076103
[5]	Liu A Y, Cohen M L 1989 Science 245 841
[6]	Li D, Tian F B, Duan D F, Zhao Z L, Liu Y X, Chu B H, Sha X J, Wang L, Liu B B, Cui T 2014 RSC Adv. 4 17364
[7]	Xing M J, Li B H, Yua Z T, Chen Q 2016 RSC Adv. 6 32740
[8]	Mao W L, Mao H K, Peter J E, Thomas T P, Newville M, Kao C C, Heinz D L, Shu J F, Meng Y, Hemley R J 2003 Science 302 425
[9]	Hao J, Liu H Y, Lei W W, Tang X, Lu J, Liu D, Li Y W 2015 J. Phys. Chem. C 119 28614
[10]	He J L, Guo L C, Guo X J, Liu R P, Tian Y J, Wang H T, Gao C X 2006 Appl. Phys. Lett. 88 101906
[11]	Stavrou E, Lobanov S, Dong H F, Oganov A R, Prakapenka V B, Konôpková Z, Goncharov A F 2016 Chem. Mater. 28 6925
[12]	Wei Q, Zhang M G, Yan H Y 2016 Phys. Lett. A 380 3217
[13]	Fan Q Y, Chai C C, Wei Q, Yang Y T 2016 Materials 9 427
[14]	Houska J, Steidl P, Vlcek J, Martan J 2016 Ceram. Int. 42 4361
[15]	Pan Z C, Sun H, Zhang Y, Chen C F 2009 Phys. Rev. Lett. 102 055503
[16]	He C Y, Sun L Z, Zhang C X, Peng X G, Zhang K W, Zhong J X 2012 Phys. Chem. Chem. Phys. 14 10967
[17]	Huang Q, Yu D L, Zhao Z S, Fu S W, Xiong M, Wang Q Q, Gao Y F, Luo K, He J L, Tian Y J 2012 J. Appl. Phys. 112 053518
[18]	Wu J H, Liu C X 2016 Chin. Phys. Lett. 33 036202
[19]	Zhang B L 2016 J. Alloys Compd. 663 862
[20]	He D W, Zhao Y S, Daemen L, Qian J, Shen T D, Zerda T W 2002 Appl. Phys. Lett. 81 643
[21]	Qin Y, Shi L W, Zhang S B, Jin F, Zhang L Y, Xia W S, Duan Y F 2016 J. Alloys Compd. 686 914
[22]	Wang S N, Oganov A R, Qian G R, Zhu Q, Dong H F, Dong X, Esfahania M M D 2016 Phys. Chem. Chem. Phys. 18 1859
[23]	Kenichi T 2004 Phys. Rev. B 70 012101
[24]	Cynn H, Klepeis J E, Yoo C S, Young D A 2002 Phys. Rev. Lett. 88 135701
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[27]	Kaner R B, Cilman J J, Tolbert S H 2005 Science 308 1268
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[30]	Desgreniers S, Lagarec K 1999 Phys. Rev. B 59 8467
[31]	Dubrovinksy L S, Dubrovinskaia N A, Swamy V, Muscat J, Harrison N M, Ahuja R, Holm B, Johansson B 2001 Nature 410 653
[32]	Zhao W J, Xu H B, Wang Y X 2009 Phys. Status Solidi RRL. 3 99
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[34]	Rogl P, Nowotny H, Benesovs F 1970 Monatsh. Chem. 101 850
[35]	Rogl P, Nowotny H, Benesovs F 1970 Monatsh. Chem. 101 27
[36]	Kalish D, Clougherty E V, Kreder K 1969 J. Am. Ceram. Soc. 52 30
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[38]	Munro R G 2000 J. Res. Natl. Inst. Stand. Technol. 105 709
[39]	O'Neill H 1934 The Hardness of Metals and Its Measurement (London:Chapman and Hall)
[40]	Teter D M 1998 MRS Bull. 23 22
[41]	Brazhkin V V, Lyapin A G, Hemley R J 2002 Philos. Mag. A 82 231
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[43]	Gilman J J 1975 J. Appl. Phys. 46 5110
[44]	Teter D M, Hemley R J 1996 Science 271 53
[45]	Gao F M 2004 Phys. Rev. B 69 094113
[46]	Gao F M 2006 Phys. Rev. B 73 132104
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[48]	Šimůnek A, Vackář J 2006 Phys. Rev. Lett. 96 085501
[49]	Dai F Z, Zhou Y C 2016 Sci. Rep. 6 33085
[50]	Tao Q, Zheng D F, Zhao X P, Chen Y Li, Li Q, Li Q, Wang C C, Cui T, Ma Y M, Wang X, Zhu P W 2014 Chem. Mater. 26 5297
[51]	Liu Q, Peng W M, Peng F 2014 Chin. Phys. Lett. 31 086202
[52]	Zhang Y K, Wu L L, Wan B, Zhao Y, Gao R, Li Z P, Zhang J W, Gou H Y, Mao H K 2016 Phys. Chem. Chem. Phys. 18 2361
[53]	Oganov A R, Glass C W 2006 J. Chem. Phys. 124 244704
[54]	Oganov A R, Lyakhov A O, Valle M 2011 Acc. Chem. Res. 44 227
[55]	Wang Y C, L J, Zhu L, Ma Y M 2010 Phys. Rev. B 82 094116
[56]	Wang Y C, L J, Zhu L, Ma Y M 2012 Comput. Phys. Commun. 183 2063
[57]	Zhang X X, Wang Y C, L J, Zhu C Y, Li Q, Zhang M, Li Q, Ma Y M 2013 J. Chem. Phys. 138 114101
[58]	Amsler M, Goedecker S 2010 J. Chem. Phys. 133 224104
[59]	Pickard C J, Needs R J 2011 J. Phys.:Condens. Matter 23 053201
[60]	Kolmogorov A N, Shah S, Margine E R, Kleppe A K, Jephcoat A P 2012 Phys. Rev. Lett. 109 075501
[61]	Wang X L, Tian F B, Wang L, Jin X L, Duan D F, Huang X L, Liu B B, Cui T 2013 New J. Phys. 15 013010
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[63]	Wei S L, Li D, L Y Z, Liu Z, Xu C H, Tian F B, Duan D F, Liu B B, Cui T 2016 Phys. Chem. Chem. Phys. 18 18074
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[65]	Yu H Y, Duan D F, Tian F B, Liu H Y, Li D, Huang X L, Liu Y X, Liu B B, Cui T 2015 J. Phys. Chem. C 119 25268
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[67]	Zou Y T, Wang X B, Chen T, Li X F, Qi X T, Welch D, Zhu P W, Liu B B, Cui T, Li B S 2015 Sci. Rep. 5 10811
[68]	Zhao Z L, Bao K, Li Da, Duan D F, Tian F B, Jin X L, Chen C B, Huang X L, Liu B B, Cui T 2014 Sci. Rep. 4 04797
[69]	Zhang Y K, Wu L L, Wan B, Lin Y Z, Hu Q Y, Zhao Y, Gao R, Li Z P, Zhang J W, Gou H Y 2016 Sci. Rep. 6 33506
[70]	Li D, Tian F B, Duan D F, Bao K, Chu B H, Sha X J, Liu B B, Cui T 2014 RSC Adv. 4 10133
[71]	Zhao Z L, Bao K, Tian F B, Duan D F, Liu B B, Cui T 2016 Phys. Rev. B 93 214104
[72]	Quandt A, Boustani I 2005 Chem. Phys. Chem. 6 2001
[73]	Oganov A R, Chen J H, Gatti C, Ma Y Z, Ma Y M, Glass C W, Liu Z X, Yu T, Kurakevych O O, Solozhenko V L 2009 Nature 457 863
[74]	Boustani I 1997 Phys. Rev. B 55 16426
[75]	Chen Z Q, Peng Y S, Hu M, Li C M, Luo Y T 2016 Ceram. Int. 42 6624
[76]	Dudka A P, Khrykina O N, Bolotina N B, Shitsevalova N Y, Filipov V B, Sluchanko N E 2017 J. Alloys Compd. 692 535
[77]	Ma T, Li H, Zheng X, Wang S M, Wang X C, Zhao H Z, Han S B, Liu J, Zhang R F, Zhu P W, Long Y W, Cheng J G, Ma Y M, Zhao Y S, Jin C Q, Yu X H 2017 Adv. Mater. 29 1604003
[78]	Akopov G, Yeung M T, Sobell Z C, Turner C L, Lin C W, Kaner R B 2016 Chem. Mater. 28 6605
[79]	Troc R, Wawryk R, Pikul A, Shitsevalova N 2015 Philos. Mag. 95 2343
[80]	Li X F, Du J Y 2016 RSC Adv. 6 49214
[81]	Li P F, Zhou R L, Zeng X C 2015 ACS Appl. Mater. Interfaces 7 15607
[82]	Pan Y, Huang H W, Wang X, Lin Y H 2015 Comput. Mater. Sci. 09 1
[83]	Zhang X Z, Zhao E J, Wu Z J 2015 J. Alloys Compd. 632 37
[84]	Yan Q, Wang Y X, Wang B, Yang J M, Yang G 2015 RSC Adv. 5 25919
[85]	Huang B, Duan Y H, Hu W C, Suna Y, Chen S 2015 Ceram. Int. 41 6831
[86]	Feng S Q, Guo F, Li J Y, Wang Y Q, Zhang L M, Cheng X 2015 Chem. Phys. Lett. 635 205
[87]	Wu L L, Wan B, Zhao Y, Zhang Y K, Liu H Y, Wang Y C, Zhang J W, Gou H Y 2015 J. Phys. Chem. C 119 21649
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[90]	Li Y W, Hao J, Xu Y 2012 Phys. Lett. A 376 3535
[91]	Harikrishnan G, Ajith K M, Chandra S, Valsakumar M C 2015 Modelling Simul. Mater. Sci. Eng. 23 085006
[92]	Pan Y, Lin Y H, Guo J M, Wen M 2014 RSC Adv. 4 47377
[93]	Bian Y, Liu X, Li A, Wang S, Liang Y 2015 Mater. Res. Innovations 19 178
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