| SPECIAL TOPIC — Structures and properties of materials under high pressure |
Prev
Next
|
|
|
Structural stability and mechanical properties of NixMoyN ternary nitrides under high pressure: A first-principles study |
| Tao Wang(王涛), Ming-Hong Wen(温铭洪), Kai-Xuan Wang(王凯璇), Jia-Mei Liu(刘佳美), Wei-Hua Wang(王伟华), Xu-Ying Wang(王旭颖), and Pei-Fang Li(李培芳)† |
| Extreme Conditions Physics Research Team, College of Physics and Electronic Information, Inner Mongolia Minzu University, Tongliao 028043, China |
|
|
|
|
Abstract Transition metal nitrides have attracted significant attention due to their outstanding properties; however, studies on ternary systems under high pressure remain limited. In this work, we systematically investigated the structures and properties of NiMoN compounds in the pressure range of 0-100 GPa by combining crystal structure analysis by particle swarm optimization (CALYPSO) structure prediction with first-principles calculations. To explore more structural possibilities, a large number of candidate structures were predicted and those with potential stability were selected. Among the newly predicted structures, a stable phase $P$2$_{1}$3-NiMo$_{4}$N and a low-energy metastable phase $I$4$_{1}$32-NiMo$_{3}$N are proposed for the first time. The metastable structure $I$4$_{1}$32-NiMo$_{3}$N lies 0.007 eV/atom above the convex hull, whereas the energy of the experimentally synthesized structure \textit{Fd}3$m$-Ni$_{3}$Mo$_{3}$N is 0.036 eV/atom above the convex hull. Therefore, $I$4$_{1}$32-NiMo$_{3}$N can likely be obtained through experimental synthesis. Phonon and elastic constant calculations confirm the stability of $P$2$_{1}$3-NiMo$_{4}$N and $I$4$_{1}$32-NiMo$_{3}$N, while electronic structure calculations indicate that both exhibit metallic behavior, with Mo-4d orbitals making the primary contribution at the Fermi level. Mechanical property evaluations reveal that $P$2$_{1}$3-NiMo$_{4}$N exhibits high hardness, whereas $I$4$_{1}$32-NiMo$_{3}$N shows relatively lower hardness but enhanced ductility. Under different pressures, both structures exhibit comparable ideal tensile strengths, but their failure mechanisms differ. This study broadens the known structural diversity of NiMoN ternary nitrides and provides theoretical insights into the exploration of high-pressure ternary nitrides.
|
Received: 23 November 2025
Revised: 16 December 2025
Accepted manuscript online: 23 December 2025
|
|
PACS:
|
61.50.Ks
|
(Crystallographic aspects of phase transformations; pressure effects)
|
| |
62.20.de
|
(Elastic moduli)
|
| |
71.20.-b
|
(Electron density of states and band structure of crystalline solids)
|
|
| Fund: This work was supported by the National Natural Science Foundation of China (Grant No. 11964026), the Natural Science Foundation of Inner Mongolia Autonomous Region of China (Grant Nos. 2019MS01010 and 2023LHMS01014), the Higher Educational Scientific Research Projects of Inner Mongolia Autonomous Region of China (Grant Nos. NJZZ19145 and NJZZ22470), the Doctoral Starting-up Foundation of Inner Mongolia Minzu University of Science and Technology (Grant No. BSZ023), the Inner Mongolia Autonomous Region Youth Capacity Improvement Project (Grant No. GXKY22157), the Higher Physics Major Teaching Steering Committee of the Ministry of Education Project (Grant No. JZW-23-GT-21), and the Scientific Research Fund of Inner Mongolia Autonomous Region of China (Grant No. GXKY25Z050). |
Corresponding Authors:
Pei-Fang Li
E-mail: lipeifang82@163.com
|
Cite this article:
Tao Wang(王涛), Ming-Hong Wen(温铭洪), Kai-Xuan Wang(王凯璇), Jia-Mei Liu(刘佳美), Wei-Hua Wang(王伟华), Xu-Ying Wang(王旭颖), and Pei-Fang Li(李培芳) Structural stability and mechanical properties of NixMoyN ternary nitrides under high pressure: A first-principles study 2026 Chin. Phys. B 35 036102
|
[1] Zhang S Y and Zhu W G 1993 J. Mater. Process. Technol. 39 165
[2] Sundgren J E 1985 Thin Solid Films 128 21
[3] Hainsworth S V and Soh W C 2003 Surf. Coat. Technol. 163 515
[4] Polcar T, Martinez R, Vitu T, Kopecky T, Rodriguez R and Cavaleiro A 2009 Surf. Coat. Technol. 203 3254
[5] Navinsek B, Peter P and Ingrid M 1997 Surf. Coat. Technol. 97 182
[6] Qi Z B, Liu B, Wu Z T, Zhu F P, Wang Z C and Wu C H 2013 Thin Solid Films 544 515
[7] Pogrebnjak A D, Beresnev V M, Bondar O V, Postolnyi B O, Zaleski K, Coy E and Araujo J P 2018 Mater. Des. 153 47
[8] Beresnev V M, Bondar O V, Postolnyi B O, Lisovenko M O, Abadias G, Chartier P and Andreev A A 2014 J. Frict. Wear 35 374
[9] Nordin M, Larsson M and Hogmark S 1998 Surf. Coat. Technol. 106 234
[10] Postolnyi B O, Beresnev V M, Abadias G, Bondar O V, Rebouta L, Araujo J P and Pogrebnjak A D 2017 J. Alloys Compd. 725 1188
[11] Tripp W C and Graham H C 1976 J. Am. Ceram. Soc. 59 399
[12] Klemm H, Herrmann M, Reich T and Hermel W 1991 J. Eur. Ceram. Soc. 7 315
[13] Soignard E, Somayazulu M, Dong J, Sankey O F and McMillan P F 2001 J. Phys.: Condens. Matter 13 557
[14] Du P F, Chen L, Zhang X D, Zhang H D, Wang J and Xu Y X 2024 Ceram. Int. 50 47373
[15] Kim N I, Yarali M, Moradnia M, Aqib M, Liao C H, AlQatari F and Ryou J H 2023 Adv. Funct. Mater. 332023 2212538
[16] Xiao S, Suzuki R, Miyake H, Harada S and Ujihara T 2018 J. Cryst. Growth 502 41
[17] Shi Y, Wang X, Zhang L, Chu X, Liu L, Geng B and Zhang H 2025 Small 21 2410803
[18] Ma L, Ting L R L, Molinari V, Giordano C and Yeo B S 2015 J. Mater. Chem. A 3 8361
[19] Cao B, Neuefeind J C, Adzic R R and Khalifah P G 2015 Inorg. Chem. 54 2128
[20] Luo S, Liu Y, Song Y, Yang Y, Chen F, Chen S and Wei Z 2024 Chem. Commun. 60 3295
[21] Zhao J, Zhao Y, Yue W C, Li X, Gao N, Zhang Y J and Hu C Q 2022 Chem. Eng. J. 441 136082
[22] Jing E, Chen L, Xu S, Tian W, Zhang D, Wang N and Qiu X 2022 J. Energy Chem. 64 574
[23] Herle P S, Hegde M S, Sooryanarayana K, GuruRow T N and Subbanna G N 1998 Inorg. Chem. 37 4128
[24] Hund S, Gomez-Capiro O, Ruland H, Heppke E M and Lerch M 2024 Z. Naturforsch. B 79 147
[25] Leybo D V, Arkhipov D I, Firestein K L and Kuznetsov D V 2018 Catalysts 8 436
[26] Leybo D V, Baiguzhina A N, Muratov D S, Arkhipov D I, Kolesnikov E A, Levina V V and Kuznetsov D V 2016 Int. J. Hydrogen Energy 41 3854
[27] Sobhi A S, Bion N, Hargreaves J S, Hector A L, Laassiri S, Levason W and Ritter C 2019 Mater. Res. Bull. 118 110519
[28] Wang L, Xi W, Cheng Q, Zhang K, Liu W, Qin H and Zhou Q 2018 Chem. Lett. 47 20
[29] Tang J, Zhang S, Zeng Y, Yang B, Zhang K, Li Y and Hu J 2024 Chem. Eng. J. 487 150439
[30] Liang C, Li W, Wei Z, Xin Q and Li C 2020 Ind. Eng. Chem. Res. 39 3694
[31] Chen Y, Shen J and Chen N X 2009 Solid State Commun. 149 121
[32] Weil K S, Kumta P N and Grins J 1999 J. Solid State Chem. 146 22
[33] Errandonea D, Ferrer-Roca C, Martinez-Garcia D, Segura A, Gomis O, Munoz A and Sapina F 2010 Phys. Rev. B 82 174105
[34] Zaman S F, Jolaoso L A, Podila S, Al-Zahrani A A, Alhamed Y A, Driss H and Petrov L 2018 Int. J. Hydrogen Energy 43 17252
[35] Bem D S, Gibson C P and Loye H C 1993 Chem. Mater. 5 397
[36] Wang Y, Lv J, Zhu L and Ma Y M 2010 Phys. Rev. B 82 09411
[37] Wang Y, Lv J, Zhu L and Ma Y M 2012 Comput. Phys. Commun. 183 2063
[38] Lu C, Gong W, Li Q and Chen C 2020 J. Phys. Chem. Lett. 11 9165
[39] Zhang L, Wang Y, Lv J and Ma Y M 2017 Nat. Rev. Mater. 2 17013
[40] Wang Y and Ma Y M 2014 J. Chem. Phys. 140 040901
[41] Lu C, Li Q, Ma Y M and Chen C 2017 Phys. Rev. Lett. 119 115503
[42] Li Y, Wang Y, Pickard C J, Needs R J, Wang Y and Ma Y M 2015 Phys. Rev. Lett. 114 125501
[43] Li P F, Du X, Gao G, Sun R, Zhang L and Wang W 2020 Comp. Mater. Sci. 171 109205
[44] Li P F, Mei T T, Lu Z, Xiang L, Zhang X, Du X, Wang J J and Chen H H 2018 Comp. Mater. Sci. 159 428
[45] Chen B, Conway L J, Sun W, Kuang X, Lu C and Hermann A 2021 Phys. Rev. B 103 035131
[46] Li P F, Lang H Y, Bao X, Feng C, Xing S Y, Lin J and Ma X J 2022 Comp. Mater. Sci. 207 111310
[47] Bao X, Lang H Y, Ma X J, Ou T J, Zhang M G, Zhang X and Li P F 2022 Solid State Commun. 342 114635
[48] Liu G, Wang H, Ma Y and Ma Y M 2011 Solid State Commun. 151 1899
[49] Hamlin J 2015 Phys. C 514 59
[50] Eberhar R and Kennedy J 1995 Proceedings of the Sixth International Symposium on Micro Machine and Human Science, October 4–6, 1995, Nagoya, Japan, pp. 39
[51] Kennedy J and Eberhart R 1995 Proceedings of ICNN’95-International Conference on Neural Networks, November 27–December 01, 1995, Perth, Australia, pp.1942
[52] Wang T, Wen M H, Zhang X X, Wang W H, Liu J M, Wang X Y and Li P F 2025 Chin. Phys. B 34 036104
[53] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[54] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[55] Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[56] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[57] Blochl P E 1994 Phys. Rev. B 50 17953
[58] Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
[59] Wu Y, Lazic P, Hautier G, Persson K and Ceder G 2013 Energy Environ. Sci. 6 157
[60] Hinuma Y, Hatakeyama T, Kumagai Y, Burton L A, Sato H, Muraba Y and Oba F 2016 Nat. Commun. 7 11962
[61] Mouhat F and Coudert F X 2014 Phys. Rev. B 90 224104
[62] Chen X Q, Niu H Y, Li D Z and Li Y Y 2011 Intermetallic 19 1275
[63] Ranganathan S I and Ostoja-Starzewski M 2008 Phys. Rev. Lett. 101 055504 |
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
