Ideal strengths, structure transitions, and bonding properties of a ZnO single crystal under tension

Abstract

<p><a href="https://iopscience.iop.org/journal/0953-8984">Journal of Physics: Condensed Matter</a></p><h1>Ideal strengths, structure transitions, and bonding properties of a ZnO single crystal under tension</h1><p>Li-Zhi Xu¹, Yue-Lin Liu¹, Hong-Bo Zhou¹, Li-Hua Liu¹, Ying Zhang¹ and Guang-Hong Lu¹</p><p>Published 13 November 2009 • IOP Publishing Ltd<br><a href="https://iopscience.iop.org/journal/0953-8984">Journal of Physics: Condensed Matter</a>, <a href="https://iopscience.iop.org/volume/0953-8984/21">Volume 21</a>, <a href="https://iopscience.iop.org/issue/0953-8984/21/49">Number 49</a><strong>Citation</strong> Li-Zhi Xu <em>et al</em> 2009 <em>J. Phys.: Condens. Matter</em> <strong>21</strong> 495402<strong>DOI</strong> 10.1088/0953-8984/21/49/495402</p><p><a href="https://iopscience.iop.org/article/10.1088/0953-8984/21/49/495402">References</a></p><h2>Article metrics</h2><p><strong>664</strong> Total downloads</p><p><br></p><p><br></p><p><a href="https://badge.dimensions.ai/details/doi/10.1088/0953-8984/21/49/495402?domain=https://iopscience.iop.org">6</a></p><p><a href="https://badge.dimensions.ai/details/doi/10.1088/0953-8984/21/49/495402?domain=https://iopscience.iop.org"><img src="https://badge.dimensions.ai/badge?count=6" alt="6 total citations on Dimensions."></a></p><h2>Submit</h2><p><a href="https://iopscience.iop.org/journal/0953-8984/page/submission-options"><strong>Submit to this Journal</strong></a></p><h2>MathJax</h2><p><a href="https://iopscience.iop.org/article/10.1088/0953-8984/21/49/495402#">Turn on MathJax</a></p><h2>Permissions</h2><p><a href="https://www.copyright.com/ccc/openurl.do?issn=0953-8984&WT.mc.id=">Get permission to re-use this article</a></p><h2>Share this article</h2><ul><li><a href="mailto:?subject=Ideal%20strengths,%20structure%20transitions,%20and%20bonding%20properties%20of%20a%20ZnO%20single%20crystal%20under%20tension&body=Ideal%20strengths,%20structure%20transitions,%20and%20bonding%20properties%20of%20a%20ZnO%20single%20crystal%20under%20tension%20-%20https://doi.org/10.1088/0953-8984/21/49/495402" title="Share this content via email. 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Stress as a function of tensile strain shows that the ideal tensile strengths in the three directions are 16.2 GPa, 22.4 GPa, and 19.0 GPa, corresponding to strains of 0.20, 0.16, and 0.16, respectively. The [0001] is the strongest direction due to the strongest bonding between the most closely packed Zn and O(0001) layers. We demonstrate that different structures in these three directions lead to different structural transitions, i.e. from a wurtzite (WZ) to a body-centered tetragonal (BCT) structure for <img src="https://content.cld.iop.org/journals/0953-8984/21/49/495402/revision1/cm318457ieqn1.gif?Expires=1707377195&Signature=KxYqguN9uHrcbEQjgrtT~3imBGYSK1EdXNCAUbZmnuZSIDu-PYN7U7vWzTojxErmgn3TcOfa6o0jdx0~IAzQdTLIs7DupiIGWWdl4EwH1DQqADnPMAz5UPOC1TrfKilybG0el~in6doLoJdyA77~A3zULGyVtI0NTKEMM3G6NSUOQDwXVM6wLJpmKRk9Zz9HmMtKbcJ2Wh8UEGHgsVvuZ5mxuWlCJcHsUcwr6pAFHUsrsMv91LHocLz4ufZc4rZpd9i1RdPuPiwH~Y-DPIBwLnW9aqr1ux8jRF25RJDnN2pioS270kYqmNQM3X1NyNlOJGnwx-qBkAVCuPzt0-4MTg__&Key-Pair-Id=KL1D8TIY3N7T8">, to a graphite-like (GP-like) structure for [0001], and to a quasi-hexagonal (quasi-HX) structure for <img src="https://content.cld.iop.org/journals/0953-8984/21/49/495402/revision1/cm318457ieqn2.gif?Expires=1707377195&Signature=DTB5TfsHkM2~3cZr14Tohh~DVY~eIaJYKNNVsbxmnsSPDnG2OoqoCdUR0eNrczWxIBqgQx6YS8u4BrtqZ2B85bgzE41why4VL5dbOAkDd~L62TIGR8lrxpSqY5OAqQSngfUCX5ABaOxhgPSC-Ig5AP3OJv~hLcfmEbEPAyvXoZDekJoaemj-iEKSZeyQT7BC5xV1s5Fpj~Ju4yE1YD9khfe2rzWqEOSDhcBfvEX2Uy9yV9dgVeCkRXNvPg6uFFjItx710Tc0qE-W3lCKDVigwmTA5nUXtB7m2lWRv30CU3BnVbGO1xXVyCuRQ7zZSVyg2qxoMRx82cpcckc21L7SZA__&Key-Pair-Id=KL1D8TIY3N7T8">, respectively. Bond length and charge density evolution under tension indicate the occurrence of bond formation and disassociation during these structure transitions. New O–Zn bonds form in the WZ <img src="https://content.cld.iop.org/journals/0953-8984/21/49/495402/revision1/cm318457ieqn3.gif?Expires=1707377195&Signature=tHB1vRrQcS6vfPIq-C~nRhob~Vf6EIO~eEQlzB5cP8j5VaowAn95Jk7U7Gd35vCKw6mXRZBkmcbokBafZrsWBa1YZKHYPvsGt0w8wQ5oa1dwtKhh4FyGEDSlzXNYo3KD0GMAnuaNUMmNCcx5LwGt8kjA8-JugMfaBZzqr0oYYdh9VVe6ZpOvyoScKalYE-vqdtnW1qmabWjufWm2TirBIhsZ4Pc6tx7UzlGG6S5IQDQcLnaY0NzBVZAM-cNol04eXzpbgugCwD1t6zcLdas1vTixAad47D8yVvR6vamRV-QrKg4mUfGUeaZenCV-DR752H61NTkKjP4uPAwdDwe--Q__&Key-Pair-Id=KL1D8TIY3N7T8"> BCT and WZ <img src="https://content.cld.iop.org/journals/0953-8984/21/49/495402/revision1/cm318457ieqn3.gif?Expires=1707377195&Signature=tHB1vRrQcS6vfPIq-C~nRhob~Vf6EIO~eEQlzB5cP8j5VaowAn95Jk7U7Gd35vCKw6mXRZBkmcbokBafZrsWBa1YZKHYPvsGt0w8wQ5oa1dwtKhh4FyGEDSlzXNYo3KD0GMAnuaNUMmNCcx5LwGt8kjA8-JugMfaBZzqr0oYYdh9VVe6ZpOvyoScKalYE-vqdtnW1qmabWjufWm2TirBIhsZ4Pc6tx7UzlGG6S5IQDQcLnaY0NzBVZAM-cNol04eXzpbgugCwD1t6zcLdas1vTixAad47D8yVvR6vamRV-QrKg4mUfGUeaZenCV-DR752H61NTkKjP4uPAwdDwe--Q__&Key-Pair-Id=KL1D8TIY3N7T8"> quasi-HX transitions, and the original O–Zn bonds break in the WZ <img src="https://content.cld.iop.org/journals/0953-8984/21/49/495402/revision1/cm318457ieqn3.gif?Expires=1707377195&Signature=tHB1vRrQcS6vfPIq-C~nRhob~Vf6EIO~eEQlzB5cP8j5VaowAn95Jk7U7Gd35vCKw6mXRZBkmcbokBafZrsWBa1YZKHYPvsGt0w8wQ5oa1dwtKhh4FyGEDSlzXNYo3KD0GMAnuaNUMmNCcx5LwGt8kjA8-JugMfaBZzqr0oYYdh9VVe6ZpOvyoScKalYE-vqdtnW1qmabWjufWm2TirBIhsZ4Pc6tx7UzlGG6S5IQDQcLnaY0NzBVZAM-cNol04eXzpbgugCwD1t6zcLdas1vTixAad47D8yVvR6vamRV-QrKg4mUfGUeaZenCV-DR752H61NTkKjP4uPAwdDwe--Q__&Key-Pair-Id=KL1D8TIY3N7T8"> GP-like transition.</p>