A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature

Zhu，Sheng cai1,2; Yan，Xiao zhi3; Liu，Jin4; Oganov，Artem R.5; Zhu，Qiang1

2020

10.1016/j.matt.2020.05.013

Matter   影响因子和分区

2590-2393

2590-2385

The graphite-diamond phase transition is a central subject in physical science. Among the debates after many years of studies, one outstanding issue is the role of hexagonal diamond (HD), which was argued to be the preferable product according to the simulation but never reported in the compression experiments on graphite under high-pressure and high-temperature (HPHT) conditions. From a synergy between experiment and simulation, we investigated the atomistic mechanism of the graphite-diamond transition in HPHT conditions. Our study suggests that the growth of diamond has a preferred direction, which notably favors the formation of cubic diamond (CD). On the other hand, HD only appears as the twin structures of CD. We further investigated the possibility of harvesting the twin structures via microstructure engineering, which may have the potential to advance the fabrication process in the synthetic diamond industry.

crystal growth interfaces MAP 3: Understanding molecular dynamics simulation phase transition superhard materials

ESCI ; EI ; SCI

英语

其他

National Nuclear Security Administration under the Stewardship Science Academic Alliances program through DOE Cooperative Agreement[DE-NA0001982] ; NSFC[21703004][11704014]

Materials Science

Materials Science, Multidisciplinary

WOS:000568569200008

ELSEVIER

20202608879256

Crystal growth ; Graphite ; Synthetic diamonds

Physical Chemistry:801.4 ; Chemical Products Generally:804 ; Crystal Growth:933.1.2

2-s2.0-85086929472

Scopus

1.Department of Physics and Astronomy,University of Nevada,Las Vegas,89154,United States
2.School of Materials,Sun Yat-sen University,Guangzhou,510275,China
3.Academy for Advanced Interdisciplinary Studies and Department of Physics,Southern University of Science and Technology,Shenzhen,518055,China
4.School of Mechanical Engineering,Jingchu University of Technology,Jingmen,44800,China
5.Skolkovo Institute of Science and Technology,Moscow,3 Nobel Street,143026,Russian Federation

Zhu，Sheng cai,Yan，Xiao zhi,Liu，Jin,et al. A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature[J]. Matter,2020,3(3):864-878.

Zhu，Sheng cai,Yan，Xiao zhi,Liu，Jin,Oganov，Artem R.,&Zhu，Qiang.(2020).A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature.Matter,3(3),864-878.

Zhu，Sheng cai,et al."A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature".Matter 3.3(2020):864-878.