{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,31]],"date-time":"2026-10-31T04:40:40Z","timestamp":1793421640448,"version":"4.5.0"},"reference-count":51,"publisher":"Royal Society of Chemistry (RSC)","issue":"46","license":[{"start":{"date-parts":[[2018,11,3]],"date-time":"2018-11-03T00:00:00Z","timestamp":1541203200000},"content-version":"am","delay-in-days":671,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["11602241, 21673210 and U1530262"],"award-info":[{"award-number":["11602241, 21673210 and U1530262"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>Dihydroxylammonium 5,5\u2032-bistetrazole-1,1\u2032-diolate (TKX-50) is a new and attractive energetic material that outperforms numerous common explosives because of its excellent properties and performance, and is thus a promising candidate to replace some of them.<\/jats:p>","DOI":"10.1039\/c7cp06363f","type":"journal-article","created":{"date-parts":[[2017,11,3]],"date-time":"2017-11-03T09:04:26Z","timestamp":1509699866000},"page":"31054-31062","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["A theoretical prediction on the shear-induced phase transformation of TKX-50"],"prefix":"10.1039","volume":"19","author":[{"given":"Zhipeng","family":"Lu","sequence":"first","affiliation":[{"name":"Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-327, Mianyang, Sichuan 621900, China"},{"name":"Department of Mathematics and Physics, Officers College of CAPF, Chengdu, 610213, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xianggui","family":"Xue","sequence":"additional","affiliation":[{"name":"Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-327, Mianyang, Sichuan 621900, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4903-7392","authenticated-orcid":false,"given":"Chaoyang","family":"Zhang","sequence":"additional","affiliation":[{"name":"Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-327, Mianyang, Sichuan 621900, China"},{"name":"Beijing Computational Science Research Center, Beijing, 100048, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2017]]},"reference":[{"key":"C7CP06363F\/cit1\/1","doi-asserted-by":"crossref","first-page":"4131","DOI":"10.1063\/1.1790067","volume":"96","author":"Czerski","year":"2004","journal-title":"J. Appl. Phys."},{"key":"C7CP06363F\/cit2\/1","volume-title":"Initiation and Growth of Explosions in Liquids and Solids","author":"Bowden","year":"1952","unstructured":"F. P.Bowden  and  A. D.Yoffe ,  Initiation and Growth of Explosions in Liquids and Solids ,  Cambridge University Press ,  Cambridge, UK ,  1952"},{"key":"C7CP06363F\/cit3\/1","doi-asserted-by":"crossref","first-page":"071904","DOI":"10.1063\/1.2335680","volume":"89","author":"Kuklja","year":"2006","journal-title":"Appl. Phys. Lett."},{"key":"C7CP06363F\/cit4\/1","doi-asserted-by":"crossref","first-page":"151193","DOI":"10.1063\/1.2719031","volume":"90","author":"Kuklja","year":"2007","journal-title":"Appl. Phys. Lett."},{"key":"C7CP06363F\/cit5\/1","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1021\/jp808367r","volume":"113","author":"Kuklja","year":"2009","journal-title":"J. Phys. Chem. C"},{"key":"C7CP06363F\/cit6\/1","doi-asserted-by":"crossref","first-page":"859","DOI":"10.1063\/1.94951","volume":"44","author":"Dick","year":"1984","journal-title":"Appl. Phys. Lett."},{"key":"C7CP06363F\/cit7\/1","doi-asserted-by":"crossref","first-page":"3572","DOI":"10.1063\/1.349253","volume":"70","author":"Dick","year":"1991","journal-title":"J. Appl. Phys."},{"key":"C7CP06363F\/cit8\/1","doi-asserted-by":"crossref","first-page":"2726","DOI":"10.1063\/1.357576","volume":"76","author":"Dick","year":"1994","journal-title":"J. Appl. Phys."},{"key":"C7CP06363F\/cit9\/1","doi-asserted-by":"crossref","first-page":"8359","DOI":"10.1021\/ja800712e","volume":"130","author":"Zhang","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"C7CP06363F\/cit10\/1","doi-asserted-by":"crossref","first-page":"4703","DOI":"10.1021\/cg501048v","volume":"14","author":"Ma","year":"2014","journal-title":"Cryst. Growth Des."},{"key":"C7CP06363F\/cit11\/1","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1063\/1.373626","volume":"88","author":"Yoo","year":"2000","journal-title":"J. Appl. Phys."},{"key":"C7CP06363F\/cit12\/1","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1021\/j100338a087","volume":"93","author":"Piermarini","year":"1989","journal-title":"J. Phys. Chem."},{"key":"C7CP06363F\/cit13\/1","doi-asserted-by":"crossref","first-page":"11560","DOI":"10.1021\/jp106892c","volume":"114","author":"Dang","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"C7CP06363F\/cit14\/1","doi-asserted-by":"crossref","first-page":"081918","DOI":"10.1063\/1.3323103","volume":"96","author":"Zybin","year":"2010","journal-title":"Appl. Phys. Lett."},{"key":"C7CP06363F\/cit15\/1","doi-asserted-by":"crossref","first-page":"10198","DOI":"10.1021\/jp300711m","volume":"116","author":"An","year":"2012","journal-title":"J. Phys. Chem. C"},{"key":"C7CP06363F\/cit16\/1","doi-asserted-by":"crossref","first-page":"124904","DOI":"10.1063\/1.4729114","volume":"111","author":"Zhou","year":"2012","journal-title":"J. Appl. Phys."},{"key":"C7CP06363F\/cit17\/1","doi-asserted-by":"crossref","first-page":"185902","DOI":"10.1063\/1.4918538","volume":"117","author":"Austin","year":"2015","journal-title":"J. Appl. Phys."},{"key":"C7CP06363F\/cit18\/1","doi-asserted-by":"crossref","first-page":"131912","DOI":"10.1063\/1.4823796","volume":"103","author":"Kim","year":"2013","journal-title":"Appl. Phys. Lett."},{"key":"C7CP06363F\/cit19\/1","doi-asserted-by":"crossref","first-page":"20418","DOI":"10.1039\/c2jm33646d","volume":"22","author":"Fisher","year":"2012","journal-title":"J. Mater. Chem."},{"key":"C7CP06363F\/cit20\/1","doi-asserted-by":"crossref","first-page":"212","DOI":"10.1016\/j.cplett.2017.05.019","volume":"679","author":"Dreger","year":"2017","journal-title":"Chem. Phys. Lett."},{"key":"C7CP06363F\/cit21\/1","doi-asserted-by":"crossref","first-page":"2258","DOI":"10.1039\/C5CE02089A","volume":"18","author":"Meng","year":"2016","journal-title":"CrystEngComm"},{"key":"C7CP06363F\/cit22\/1","doi-asserted-by":"crossref","first-page":"5761","DOI":"10.1021\/acs.jpcc.7b00867","volume":"121","author":"Dreger","year":"2017","journal-title":"J. Phys. Chem. C"},{"key":"C7CP06363F\/cit23\/1","doi-asserted-by":"crossref","first-page":"6836","DOI":"10.1021\/acs.jpcb.5b02879","volume":"119","author":"Dreger","year":"2015","journal-title":"J. Phys. Chem. B"},{"key":"C7CP06363F\/cit24\/1","doi-asserted-by":"crossref","first-page":"2196","DOI":"10.1021\/jp510951s","volume":"119","author":"An","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"C7CP06363F\/cit25\/1","doi-asserted-by":"crossref","first-page":"27175","DOI":"10.1021\/jp509582x","volume":"118","author":"An","year":"2014","journal-title":"J. Phys. Chem. C"},{"key":"C7CP06363F\/cit26\/1","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1016\/j.tca.2015.06.019","volume":"614","author":"Sinditskii","year":"2015","journal-title":"Thermochim. Acta"},{"key":"C7CP06363F\/cit27\/1","doi-asserted-by":"crossref","first-page":"8262","DOI":"10.1021\/acs.jpcc.7b00086","volume":"121","author":"Lu","year":"2017","journal-title":"J. Phys. Chem. C"},{"key":"C7CP06363F\/cit28\/1","doi-asserted-by":"crossref","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C7CP06363F\/cit29\/1","doi-asserted-by":"crossref","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","volume":"50","author":"Bl\u00f6chl","year":"1994","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C7CP06363F\/cit30\/1","doi-asserted-by":"crossref","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","volume":"59","author":"Kresse","year":"1990","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C7CP06363F\/cit31\/1","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"C7CP06363F\/cit32\/1","doi-asserted-by":"crossref","first-page":"246401","DOI":"10.1103\/PhysRevLett.92.246401","volume":"92","author":"Dion","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"C7CP06363F\/cit33\/1","first-page":"022201","volume":"22","author":"Klime\u0161","year":"2010","journal-title":"J. Phys.: Condens. Matter"},{"key":"C7CP06363F\/cit34\/1","doi-asserted-by":"crossref","first-page":"195131","DOI":"10.1103\/PhysRevB.83.195131","volume":"83","author":"Klime\u0161","year":"2011","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C7CP06363F\/cit35\/1","doi-asserted-by":"crossref","first-page":"1787","DOI":"10.1002\/jcc.20495","volume":"27","author":"Grimme","year":"2006","journal-title":"J. Comput. Chem."},{"key":"C7CP06363F\/cit36\/1","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1103\/RevModPhys.73.515","volume":"73","author":"Baroni","year":"2001","journal-title":"Rev. Mod. Phys."},{"key":"C7CP06363F\/cit37\/1","doi-asserted-by":"crossref","first-page":"134106","DOI":"10.1103\/PhysRevB.78.134106","volume":"78","author":"Togo","year":"2008","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C7CP06363F\/cit38\/1","author":"Togo","unstructured":"A.Togo ,  Phonopy .  http:\/\/phonopy.souceforge.net\/"},{"key":"C7CP06363F\/cit39\/1","doi-asserted-by":"crossref","first-page":"104104","DOI":"10.1103\/PhysRevB.65.104104","volume":"65","author":"Le Page","year":"2002","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C7CP06363F\/cit40\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1093\/oso\/9780198551683.001.0001","volume-title":"Atoms in Molecules: A Quantum Theory; The International Series of Monographs of Chemistry","author":"Bader","year":"1990","unstructured":"R. F. W.Bader , in  Atoms in Molecules: A Quantum Theory; The International Series of Monographs of Chemistry , ed.  J. Halpen  and  M. L. H. Green ,  Clarendon Press: Oxford ,  Oxford ,  1990 ,  pp. 1\u2013438"},{"key":"C7CP06363F\/cit41\/1","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/j.cpc.2008.07.018","volume":"180","author":"Otero-de-la-Roza","year":"2009","journal-title":"Comput. Phys. Commun."},{"key":"C7CP06363F\/cit42\/1","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1016\/j.cpc.2013.10.026","volume":"185","author":"Otero-de-la-Roza","year":"2014","journal-title":"Comput. Phys. Commun."},{"key":"C7CP06363F\/cit43\/1","doi-asserted-by":"crossref","first-page":"5686","DOI":"10.1063\/1.1290612","volume":"113","author":"Espinosa","year":"2000","journal-title":"J. Chem. Phys."},{"key":"C7CP06363F\/cit44\/1","doi-asserted-by":"crossref","first-page":"13887","DOI":"10.1021\/ja073801b","volume":"129","author":"Zhurova","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"C7CP06363F\/cit45\/1","doi-asserted-by":"crossref","first-page":"14728","DOI":"10.1021\/ja0658620","volume":"128","author":"Zhurova","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"C7CP06363F\/cit46\/1","doi-asserted-by":"crossref","first-page":"6101","DOI":"10.1021\/cg501267f","volume":"14","author":"Ma","year":"2014","journal-title":"Cryst. Growth Des."},{"key":"C7CP06363F\/cit48\/1","doi-asserted-by":"crossref","first-page":"6837","DOI":"10.1039\/c3ce40817e","volume":"15","author":"Zhang","year":"2013","journal-title":"CrystEngComm"},{"key":"C7CP06363F\/cit49\/1","volume-title":"An Introduction to Hydrogen Bonding","author":"Jeffrey","year":"1997","unstructured":"G. A.Jeffrey ,  An Introduction to Hydrogen Bonding ,  Oxford University Press ,  Oxford ,  1997"},{"key":"C7CP06363F\/cit50\/1","doi-asserted-by":"crossref","first-page":"3145","DOI":"10.1039\/C7CE00529F","volume":"19","author":"Ma","year":"2017","journal-title":"CrystEngComm"},{"key":"C7CP06363F\/cit51\/1","doi-asserted-by":"crossref","first-page":"653","DOI":"10.1007\/s10973-015-4830-7","volume":"123","author":"Xiao","year":"2016","journal-title":"J. Therm. Anal. Calorim."},{"key":"C7CP06363F\/cit52\/1","doi-asserted-by":"crossref","first-page":"055504","DOI":"10.1103\/PhysRevLett.101.055504","volume":"101","author":"Ranganathan","year":"2008","journal-title":"Phys. Rev. Lett."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2017\/CP\/C7CP06363F","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T17:48:27Z","timestamp":1782928107000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/19\/46\/31054-31062\/561068"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017]]},"references-count":51,"journal-issue":{"issue":"46","published-print":{"date-parts":[[2017,11,29]]}},"URL":"https:\/\/doi.org\/10.1039\/c7cp06363f","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017]]}}}