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Here, we elucidate the pathway selection mechanism and identify the favorable conditions for synthesizing high-purity bulk HD. Using deep potential molecular dynamics simulations, we systematically investigate the transformation under interlayer uniaxial compression across a broad temperature and pressure range. Our results demonstrate that interlayer stress governs the transformation pathway by regulating interlayer sliding of graphite layers. At low stress, the HG-to-HD transition proceeds through an intermediate orthorhombic graphite (OG) phase, whereas at high stress, it proceeds through a post-graphite phase; in both pathways, the final conversion to HD is completed via a buckling mechanism. Although temperature does not change the pathway type, it synergistically interacts with stress to regulate the formation of the AB\u2032A-stacked OG phase, thereby determining the phase purity of HD. At 900\u00a0K and 55\u00a0GPa, an HD fraction of up to 86.7% is achieved. The interlayer stress-temperature map of the HD fraction exhibits an isolated island-like distribution, revealing an exceptionally narrow synthesis window. Moreover, the distribution of OG atom counts on the interlayer stress-temperature map provides a clear signature of the boundary separating the two transformation pathways. This work uncovers the pathway-selection mechanism for carbon phase transitions under extreme anisotropic stress conditions and establishes a theoretical framework for the controlled synthesis of high-purity bulk HD.<\/jats:p>","DOI":"10.1063\/5.0356376","type":"journal-article","created":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T10:48:53Z","timestamp":1790851733000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Interlayer stress governed hexagonal graphite-to-hexagonal diamond transformation under uniaxial compression"],"prefix":"10.1063","volume":"165","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-0016-6761","authenticated-orcid":false,"given":"Chengke","family":"Xu","sequence":"first","affiliation":[{"name":"College of Science, National University of Defense Technology 1 , Changsha 410073,","place":["China"]},{"name":"College of Physics and Electronic Engineering, Hengyang Normal University 2 , Hengyang 421010,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0018-6891","authenticated-orcid":false,"given":"Bo","family":"Chen","sequence":"additional","affiliation":[{"name":"College of Science, National University of Defense Technology 1 , Changsha 410073,","place":["China"]},{"name":"Hunan Key Laboratory of Extreme Matter and Applications, National University of Defense Technology 3 , Changsha 410073,","place":["China"]},{"name":"Hunan Research Center of the Basic Discipline for Physical States, National University of Defense Technology 4 , Changsha 410073,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-2304-0213","authenticated-orcid":false,"given":"Qiyu","family":"Zeng","sequence":"additional","affiliation":[{"name":"College of Advanced Interdisciplinary Studies, National University of Defense Technology 5 , Changsha 410072,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7423-7500","authenticated-orcid":false,"given":"Jiayu","family":"Dai","sequence":"additional","affiliation":[{"name":"College of Science, National University of Defense Technology 1 , Changsha 410073,","place":["China"]},{"name":"Hunan Key Laboratory of Extreme Matter and Applications, National University of Defense Technology 3 , Changsha 410073,","place":["China"]},{"name":"Hunan Research Center of the Basic Discipline for Physical States, National University of Defense Technology 4 , Changsha 410073,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,10,1]]},"reference":[{"key":"2026100106483379300_c1","doi-asserted-by":"publisher","first-page":"065701","DOI":"10.1103\/physrevlett.124.065701","volume":"124","year":"2020","journal-title":"Phys. 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