Quartz like phases in CO2 at very high pressure from ab initio simulations

被引：0

作者：

Ahuja, R ^{[1
]}

Holm, B ^{[1
]}

Belonoshko, AB ^{[1
]}

Johansson, B ^{[1
]}

机构：

[1] Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

来源：

FRONTIERS OF HIGH PRESSURE RESEARCH II: APPLICATION OF HIGH PRESSURE TO LOW-DIMENSIONAL NOVEL ELECTRONIC MATERIALS | 2001年 / 48卷

关键词：

FPLMTO calculations; CO2; high pressure; hardness;

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report on a full potential linear muffin-tin orbital (FPLMTO) as well as pseudopotential calculation of the electronic structure of CO2 at ambient conditions as well as under high pressure. The calculations support the experimentally observed pressure induced phase transition. We have also calculated the bulk modulus of different high pressure phases. At even higher pressures, we predict the transition to a very hard phase of the Stishovite type.

引用

页码：189 / 200

页数：12

共 50 条

[1] Ab Initio Study of Elastic Properties of High-Pressure Polymorphs of CO2 Phases II and V
Parq, Jae-Hyeon
Lee, Sung Keun
Lee, Sang-Mook
Yu, Jaejun
JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (40): : 23152 - 23164
[2] Ab-initio based simulations of high-pressure phases of nitrogen
Zahariev, F.
Hu, A.
Hooper, J.
Woo, T.
Zhang, F.
SHOCK COMPRESSION OF CONDENSED MATTER - 2005, PTS 1 AND 2, 2006, 845 : 373 - 376
[3] Structural evolution in high-pressure amorphous CO2 from ab initio molecular dynamics
Plasienka, Dusan
Martonak, Roman
PHYSICAL REVIEW B, 2014, 89 (13)
[4] High pressure phases of AlSb from ab-initio theory
RodriguezHernandez, P
Munoz, A
Mujica, A
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1996, 198 (01): : 455 - 459
[5] High Pressure Phases of AlSb from ab-initio Theory
Rodriguez-Hernandez, P.
MuOoz, A.
Mujica, A.
Physica Status Solidi (B): Basic Research, 198 (01):
[6] High-pressure disproportionation phases of CO2 and CO
Hu, Anguang
Chan, Nora
Wang, Shiliang
Zhang, Fan
PHYSICS LETTERS A, 2019, 383 (07) : 666 - 669
[7] Tetracyanoborate based ionic liquids for CO2 capture: From ab initio calculations to molecular simulations
Gupta, Krishna M.
FLUID PHASE EQUILIBRIA, 2016, 415 : 34 - 41
[8] Ab initio simulations of liquid carbon monoxide at high pressure
Leonhardi, Tanis C.
Militzer, Burkhard
HIGH ENERGY DENSITY PHYSICS, 2017, 22 : 41 - 45
[9] Ab initio simulations in liquid caesium at high pressure and temperature
Falconi, S.
Ackland, G. J.
PHYSICAL REVIEW B, 2006, 73 (18)
[10] Ab initio calculation of high pressure phases and electronic properties of CuInSe2
Pluengphon, Prayoonsak
Bovornratanaraks, Thiti
Vannarat, Sornthep
Yoodee, Kajornyod
Ruffolo, David
Pinsook, Udomsilp
SOLID STATE COMMUNICATIONS, 2012, 152 (09) : 775 - 778

← 1 2 3 4 5 →