knowledge of professional and technical personnel Notice on the organization of advanced research class on high-pressure science and new materials of engineering
Volume 40 Issue 8
Aug 2026
Turn off MathJax
Article Contents
Chinese Journal of High Pressure Physics  > 2026  >  40(8): 080103.
FENG Lanxi, LI Chuanying, LI Wanghui, ZHANG Xiaoqing, YAO Xiaohu. Microscopic Mechanisms of Plastic Deformation in High-Entropy Carbide (Zr0.2Hf0.2Ti0.2Nb0.2Ta0.2)C under Quasi-Isentropic and Ramp Compression[J]. Chinese Journal of High Pressure Physics, 2026, 40(8): 080103. doi: 10.11858/gywlxb.20261008
Citation: FENG Lanxi, LI Chuanying, LI Wanghui, ZHANG Xiaoqing, YAO Xiaohu. Microscopic Mechanisms of Plastic Deformation in High-Entropy Carbide (Zr0.2Hf0.2Ti0.2Nb0.2Ta0.2)C under Quasi-Isentropic and Ramp Compression[J]. Chinese Journal of High Pressure Physics, 2026, 40(8): 080103. doi: 10.11858/gywlxb.20261008
shu

Microscopic Mechanisms of Plastic Deformation in High-Entropy Carbide (Zr0.2Hf0.2Ti0.2Nb0.2Ta0.2)C under Quasi-Isentropic and Ramp Compression

doi: 10.11858/gywlxb.20261008

  • School of Civil Engineering and Transportation, South China University of Technology, Guangzhou 510641, Guangdong, China

  • Received Date: 09 Jan 2026
  • Rev Recd Date: 08 Mar 2026
  • Accepted Date: 07 Jul 2026
    • Available Online: 14 Mar 2026
  • Issue Publish Date: 05 Aug 2026
    Abstract
  • High-entropy carbides (HECs), which are characterized by pronounced chemical disorder and lattice distortion, exhibit exceptional strength-toughness synergy and are promising candidates for impact protection and high-temperature structural applications. However, their microstructural evolution and stress response under extreme conditions, such as high stress and strain rates, remains poorly understood. In this work, a high-accuracy machine-learning interatomic potential is employed to investigate the representative multi-principal carbide (Zr0.2Hf0.2Ti0.2Nb0.2Ta0.2)C (HEC) through large-scale molecular dynamics (MD) simulations. To elucidate how multiple “high-entropy” effects govern atomic-scale plasticity in HECs, large-scale MD simulations are carried out to explore their response under quasi-isentropic compression and ramp-wave loading along three principal crystallographic orientations: [001], $ [01\overline{1}] $, and [111]. The results demonstrate that the high-entropy effects profoundly reshape the initiation of plasticity, the competition among slip systems, and the localized deformation modes in HEC. Local stress fluctuations and lattice distortions enhance transient Bain-type stacking rearrangements within the sublattice and promote the synergistic activation of multiple slip systems. This leads to a transformation of shear band formation from isolated nucleation to a network-like propagation. Complementary first-principles calculations reveal that the carbon vacancy formation energy in high-entropy ceramics is significantly reduced compared to their single-component carbides. This reduction of vacancy formation energy facilitates preferential displacement of carbon atoms and their participation in shear band nucleation during compression. Furthermore, the comparison between different loading paths highlights the complexity of the high-entropy effects’ response. The quasi-isentropic loading path helps to unveil the intrinsic deformation mechanisms governed by the high-entropy effect itself, whereas the stress gradients inherent in ramp-wave loading couple with the high-entropy effect, leading to a premature triggering and intensification of plastic localization.

     

    • FullText(HTML)
  • loading
    • References(62)
  • [1]
    ANWAR M S, BUKHARI S Z A, HA J H, et al. Controlling the electrical resistivity of porous silicon carbide ceramics and their applications: a review [J]. International Journal of Applied Ceramic Technology, 2022, 19(4): 1814–1840. doi: 10.1111/ijac.14034
    [2]
    LI J C, ZHANG Y L, ZHAO Y X, et al. A novel (Hf1/3Zr1/3Ti1/3)C medium-entropy carbide coating with excellent long-life ablation resistance applied above 2 100 ℃ [J]. Composites Part B: Engineering, 2023, 251: 110467. doi: 10.1016/j.compositesb.2022.110467
    [3]
    WARD T Z, WILKERSON R P, MUSICÓ B L, et al. High entropy ceramics for applications in extreme environments [J]. Journal of Physics: Materials, 2024, 7(2): 021001. doi: 10.1088/2515-7639/ad2ec5
    [4]
    WU Y J, ZHANG Y, ZHANG S S, et al. The rise of plastic deformation in boron nitride ceramics [J]. Science China Materials, 2021, 64(1): 46–51. doi: 10.1007/s40843-020-1466-0
    [5]
    WANG J L, WANG S H, YANG Y K, et al. Nanostructured amorphous Al2O3-ZrO2 (La2O3) ceramics with plastic deformation via interface inducing hierarchical shear bands [J]. International Journal of Plasticity, 2024, 181: 104103. doi: 10.1016/j.ijplas.2024.104103
    [6]
    何瑞琦, 曾莹莹, 冷浩杰, 等. 典型过渡金属碳化物(ⅣB~ⅥB族)的超高压制备研究进展 [J]. 高压物理学报, 2025, 39(9): 090202. doi: 10.11858/gywlxb.20251039

    HE R Q, ZENG Y Y, LENG H J, et al. Research progress on the ultra-high pressure preparation of typical transition metal carbides (group ⅣB–ⅥB) [J]. Chinese Journal of High Pressure Physics, 2025, 39(9): 090202. doi: 10.11858/gywlxb.20251039
    [7]
    LI J, CHO J, DING J, et al. Nanoscale stacking fault-assisted room temperature plasticity in flash-sintered TiO2 [J]. Science Advances, 2019, 5(9): eaaw5519. doi: 10.1126/sciadv.aaw5519
    [8]
    ZHANG J, LIU G H, CUI W, et al. Plastic deformation in silicon nitride ceramics via bond switching at coherent interfaces [J]. Science, 2022, 378(6618): 371–376. doi: 10.1126/science.abq7490
    [9]
    PORZ L, KLOMP A J, FANG X F, et al. Dislocation-toughened ceramics [J]. Materials Horizons, 2021, 8(5): 1528–1537. doi: 10.1039/d0mh02033h
    [10]
    FANG X F, LU W J, ZHANG J W, et al. Harvesting room-temperature plasticity in ceramics by mechanically seeded dislocations [J]. Materials Today, 2025, 82: 81–91. doi: 10.1016/j.mattod.2024.11.014
    [11]
    DONG L R, ZHANG J, LI Y Z, et al. Borrowed dislocations for ductility in ceramics [J]. Science, 2024, 385(6707): 422–427. doi: 10.1126/science.adp0559
    [12]
    WU Y J, ZHANG Y, WANG X Y, et al. Twisted-layer boron nitride ceramic with high deformability and strength [J]. Nature, 2024, 626(8000): 779–784. doi: 10.1038/s41586-024-07036-5
    [13]
    MIRACLE D B, SENKOV O N. A critical review of high entropy alloys and related concepts [J]. Acta Materialia, 2017, 122: 448–511. doi: 10.1016/j.actamat.2016.08.081
    [14]
    CAO F H, LI H Y, CHEN Y, et al. Atomic mechanisms for the fracture of AlMo0.5NbTa0.5TiZr refractory high entropy superalloy [J]. International Journal of Plasticity, 2024, 183: 104176. doi: 10.1016/j.ijplas.2024.104176
    [15]
    GAO M C, YEH J W, LIAW P K, et al. High-entropy alloys [M]. Cham: Springer, 2016.
    [16]
    DING N, JIANG H H, XU C R, et al. Lattice distortion and the influence on mechanical and thermodynamic properties of high entropy (HfZrTaNbTi)X (X=C, N, NC) by ab initio investigation [J]. Ceramics International, 2022, 48(23): 35353–35364. doi: 10.1016/j.ceramint.2022.08.137
    [17]
    WANG Y C, CSANÁDI T, ZHANG H F, et al. Enhanced hardness in high-entropy carbides through atomic randomness [J]. Advanced Theory and Simulations, 2020, 3(9): 2000111. doi: 10.1002/adts.202000111
    [18]
    HAN Y, LIU X Y, ZHANG Q Q, et al. Ultra-dense dislocations stabilized in high entropy oxide ceramics [J]. Nature Communications, 2022, 13(1): 2871. doi: 10.1038/s41467-022-30260-4
    [19]
    HARRINGTON T J, GILD J, SARKER P, et al. Phase stability and mechanical properties of novel high entropy transition metal carbides [J]. Acta Materialia, 2019, 166: 271–280. doi: 10.1016/j.actamat.2018.12.054
    [20]
    ZHANG J, HE L, XIONG Y X, et al. Local-distortion-informed exceptional multicomponent transition-metal carbides uncovered by machine learning [J]. npj Computational Materials, 2024, 10(1): 162. doi: 10.1038/s41524-024-01351-1
    [21]
    LU K, LIU J X, WEI X F, et al. Microstructures and mechanical properties of high-entropy (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)C ceramics with the addition of SiC secondary phase [J]. Journal of the European Ceramic Society, 2020, 40(5): 1839–1847. doi: 10.1016/j.jeurceramsoc.2019.12.056
    [22]
    WANG F, ZHANG X, YAN X L, et al. The effect of submicron grain size on thermal stability and mechanical properties of high-entropy carbide ceramics [J]. Journal of the American Ceramic Society, 2020, 103(8): 4463–4472. doi: 10.1111/jace.17103
    [23]
    YU H, BAHADORI M, THOMPSON G B, et al. Understanding dislocation slip in stoichiometric rocksalt transition metal carbides and nitrides [J]. Journal of Materials Science, 2017, 52(11): 6235–6248. doi: 10.1007/s10853-017-0857-4
    [24]
    DE LEON N, YU X X, YU H, et al. Bonding effects on the slip differences in the B1 monocarbides [J]. Physical Review Letters, 2015, 114(16): 165502. doi: 10.1103/PhysRevLett.114.165502
    [25]
    RÅSANDER M, DELIN A. Carbon vacancy formation in binary transition metal carbides from density functional theory [EB/OL]. arXiv: 1808.07114. (2018-08-21)[2026-01-09]. https://arxiv.org/abs/1808.07114. DOI: 10.48550/arXiv.1808.07114.
    [26]
    CSANÁDI T, CASTLE E, REECE M J, et al. Strength enhancement and slip behaviour of high-entropy carbide grains during micro-compression [J]. Scientific Reports, 2019, 9(1): 10200. doi: 10.1038/s41598-019-46614-w
    [27]
    WANG C Y, LUO K Y, WANG J, et al. Carbide-facilitated nanocrystallization of martensitic laths and carbide deformation in AISI 420 stainless steel during laser shock peening [J]. International Journal of Plasticity, 2022, 150: 103191. doi: 10.1016/j.ijplas.2021.103191
    [28]
    FENG L X, LI W H, TANG W X, et al. Shock-induced hierarchical plastic deformations in high entropy (Zr0.2Hf0.2Ti0.2Nb0.2Ta0.2)C at high strain rate [J]. International Journal of Plasticity, 2026, 196: 104543. doi: 10.1016/j.ijplas.2025.104543
    [29]
    XUE Y, ZHAO X Q, AN Y L, et al. High-entropy (La0.2Nd0.2Sm0.2Eu0.2Gd0.2)2Ce2O7: a potential thermal barrier material with improved thermo-physical properties [J]. Journal of Advanced Ceramics, 2022, 11(4): 615–628. doi: 10.1007/s40145-021-0563-1
    [30]
    WANG H, ZHANG L F, HAN J Q, et al. DeePMD-kit: a deep learning package for many-body potential energy representation and molecular dynamics [J]. Computer Physics Communications, 2018, 228: 178–184. doi: 10.1016/j.cpc.2018.03.016
    [31]
    ZHANG L F, HAN J Q, WANG H, et al. Deep potential molecular dynamics: a scalable model with the accuracy of quantum mechanics [J]. Physical Review Letters, 2018, 120(14): 143001. doi: 10.1103/PhysRevLett.120.143001
    [32]
    KIM Y M, LEE B J. Modified embedded-atom method interatomic potentials for the Ti-C and Ti-N binary systems [J]. Acta Materialia, 2008, 56(14): 3481–3489. doi: 10.1016/j.actamat.2008.03.027
    [33]
    KIM H K, JUNG W S, LEE B J. Modified embedded-atom method interatomic potentials for the Nb-C, Nb-N, Fe-Nb-C, and Fe-Nb-N systems [J]. Journal of Materials Research, 2010, 25(7): 1288–1297. doi: 10.1557/JMR.2010.0182
    [34]
    THOMPSON A P, AKTULGA H M, BERGER R, et al. LAMMPS—a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales [J]. Computer Physics Communications, 2022, 271: 108171. doi: 10.1016/j.cpc.2021.108171
    [35]
    KRESSE G, FURTHMÜLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J]. Physical Review B, 1996, 54(16): 11169–11186. doi: 10.1103/PhysRevB.54.11169
    [36]
    STUKOWSKI A. Visualization and analysis of atomistic simulation data with OVITO—the open visualization tool [J]. Modelling and Simulation in Materials Science and Engineering, 2010, 18(1): 015012. doi: 10.1088/0965-0393/18/1/015012
    [37]
    LI W H, HAHN E N, BRANICIO P S, et al. Rate dependence and anisotropy of SiC response to ramp and wave-free quasi-isentropic compression [J]. International Journal of Plasticity, 2021, 138: 102923. doi: 10.1016/j.ijplas.2020.102923
    [38]
    FENG L X, ZHANG X Q, LI W H, et al. Multiple structural phase transitions in single crystal silicon subjected to dynamic loading [J]. Scripta Materialia, 2024, 241: 115890. doi: 10.1016/j.scriptamat.2023.115890
    [39]
    LI W H, CHEN S, AITKEN Z, et al. Shock-induced deformation and spallation in CoCrFeMnNi high-entropy alloys at high strain-rates [J]. International Journal of Plasticity, 2023, 168: 103691. doi: 10.1016/j.ijplas.2023.103691
    [40]
    PIERSON H O. Handbook of refractory carbides and nitrides: properties, characteristics, processing and applications [M]. Westwood: Noyes Publications, 1996.
    [41]
    JIAN W R, XIE Z C, XU S Z, et al. Effects of lattice distortion and chemical short-range order on the mechanisms of deformation in medium entropy alloy CoCrNi [J]. Acta Materialia, 2020, 199: 352–369. doi: 10.1016/j.actamat.2020.08.044
    [42]
    ZHANG X K, YAN J, CHEN Y H, et al. Effects of lattice distortion and chemical short-range ordering on the incipient behavior of Ti-based multi-principal element alloys: MD simulations and DFT calculations [J]. International Journal of Plasticity, 2023, 166: 103643. doi: 10.1016/j.ijplas.2023.103643
    [43]
    YADAV S K, RAMPRASAD R, MISRA A, et al. Core structure and Peierls stress of edge and screw dislocations in TiN: a density functional theory study [J]. Acta Materialia, 2014, 74: 268–277. doi: 10.1016/j.actamat.2014.04.047
    [44]
    ABDULHAMEED M, BEELER B, CLAISSE A. Atomistic investigation of plastic deformation and dislocation motion in uranium mononitride [J]. Applied Sciences, 2025, 15(5): 2666. doi: 10.3390/app15052666
    [45]
    ZHANG S H, LI Y, SUZUKI S, et al. Neural network potential for dislocation plasticity in ceramics [J]. NPJ Computational Materials, 2024, 10(1): 266. doi: 10.1038/s41524-024-01456-7
    [46]
    SENKOV O N, CROSSMAN B, RAO S I, et al. Mechanical properties of an Al10Nb20Ta15Ti30V5Zr20 A2/B2 refractory superalloy and its constituent phases [J]. Acta Materialia, 2023, 254: 119017. doi: 10.1016/j.actamat.2023.119017
    [47]
    FANG J Z, LI R, YAO S L, et al. Role of lattice distortion on spallation of CoCrCuFeNi high-entropy alloy [J]. Journal of Applied Physics, 2024, 136(24): 245901. doi: 10.1063/5.0241905
    [48]
    HE Q F, YANG Y. On lattice distortion in high entropy alloys [J]. Frontiers in Materials, 2018, 5: 42. doi: 10.3389/fmats.2018.00042
    [49]
    LARSEN P M, SCHMIDT S, SCHIØTZ J. Robust structural identification via polyhedral template matching [J]. Modelling and Simulation in Materials Science and Engineering, 2016, 24(5): 055007. doi: 10.1088/0965-0393/24/5/055007
    [50]
    WECHSLER M S, LIEBERMAN D S, READ T A. On the theory of the formation of martensite [J]. Transaction of American Institute of Mining, Metallurgical, and Petroleum Engineers, 1953, 197: 1503–1515.
    [51]
    YANG X S, SUN S, ZHANG T Y. The mechanism of bcc α′ nucleation in single hcp ε laths in the fcc γ→ hcp ε→ bcc α′ martensitic phase transformation [J]. Acta Materialia, 2015, 95: 264–273. doi: 10.1016/j.actamat.2015.05.034
    [52]
    LI C Y, FU T, HU H, et al. Designing the mechanical behavior of (HfTiZr)1–x(NbTa)xC high-entropy carbide ceramics [J]. Physical Review B, 2024, 109(13): 134110. doi: 10.1103/PhysRevB.109.134110
    [53]
    KIANI S, RATSCH C, MINOR A M, et al. Orientation- and size-dependent room-temperature plasticity in ZrC crystals [J]. Philosophical Magazine, 2015, 95(9): 985–997. doi: 10.1080/14786435.2015.1012568
    [54]
    ALEMAN A, ZAID H, CRUZ B M, et al. Room-temperature plasticity and size-dependent mechanical responses in small-scale B1-NbC(001) single-crystals [J]. Acta Materialia, 2021, 221: 117384. doi: 10.1016/j.actamat.2021.117384
    [55]
    DING H M, FAN X L, CHU K Y, et al. The influence of carbon vacancies on the stacking fault energy of TiC [J]. Journal of the European Ceramic Society, 2014, 34(7): 1893–1897. doi: 10.1016/j.jeurceramsoc.2014.01.013
    [56]
    PETERSSON C L M, FREDRIKSSON A, MELIN S, et al. A molecular dynamics study on the influence of vacancies and interstitial helium on mechanical properties of tungsten [J]. Journal of Nuclear Materials, 2023, 580: 154378. doi: 10.1016/j.jnucmat.2023.154378
    [57]
    GUO J M, ZHANG Z D, YANG B, et al. Oxygen vacancy-induced strengthening and toughening in (K, Na)NbO3-based piezoceramics revealed via nanoindentation [J]. Nature Communications, 2025, 16(1): 7015. doi: 10.1038/s41467-025-62424-3
    [58]
    FENG L X, TANG W X, CHEN Z C, et al. Atomistic insights into hydrogen-enhanced strain-induced vacancy in α-iron across varied strain rates [J]. Scripta Materialia, 2024, 252: 116246. doi: 10.1016/j.scriptamat.2024.116246
    [59]
    SHI T, SU Z X, LI J, et al. Distinct point defect behaviours in body-centered cubic medium-entropy alloy NbZrTi induced by severe lattice distortion [J]. Acta Materialia, 2022, 229: 117806. doi: 10.1016/j.actamat.2022.117806
    [60]
    KALIDINDI S R, BRONKHORST C A, ANAND L. Crystallographic texture evolution in bulk deformation processing of FCC metals [J]. Journal of the Mechanics and Physics of Solids, 1992, 40(3): 537–569. doi: 10.1016/0022-5096(92)80003-9
    [61]
    WANG H, YANG P Y, ZHAO W J, et al. Lattice distortion enabling enhanced strength and plasticity in high entropy intermetallic alloy [J]. Nature Communications, 2024, 15(1): 6782. doi: 10.1038/s41467-024-51204-0
    [62]
    FENG L X, LI W H, HAHN E N, et al. Structural phase transition and amorphization in hexagonal SiC subjected to dynamic loading [J]. Mechanics of Materials, 2022, 164: 104139. doi: 10.1016/j.mechmat.2021.104139
    • Relative Articles
    • Supplements(0)
    • Cited By
  • 加载中

Catalog

    通讯作者: 陈斌, bchen63@163.com
    • 1. 

      沈阳化工大学材料科学与工程学院 沈阳 110142

    1. 本站搜索
    2. 百度学术搜索
    3. 万方数据库搜索
    4. CNKI搜索

    Figures(15)

    Get Citation
    PDF
    XML

    Article Metrics

    Article views(1219) PDF downloads(114) Cited by()
    Proportional views
    Related
    

    Website Copyright© Editorial Office of Chinese Journal of High Pressure Physics

    Tel:0816-2490042 E-mail:gaoya@caep.cn

    Shu ICP, 11011126 -2

    Supported by: Beijing Renhe Information Technology Co. Ltd support: info@rhhz.net  

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return