Theoretical study of structures of solid oxygen under high pressure

被引：15

作者：

Nozawa, K ^{[1
]}

Shima, N

Makoshi, K

机构：

[1] Himeji Inst Technol, Fac Sci, Kamigori, Hyogo 6781297, Japan

[2] Japan Synchrotron Radiat Res Inst, Mikaduki, Hyogo 6795198, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2002年 / 71卷 / 02期

关键词：

solid oxygen; phase transition; high pressure; CASSCF;

D O I：

10.1143/JPSJ.71.377

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structure of solid oxygen under high pressure is studied up to 6GPa with no empirical parameters. The potential of the crystal is described by superposition of O-2 pair potentials calculated by the ab initio method. Structural optimization is achieved with this potential energy surface. The monoclinic structure is stable up to 6GPa and a monoclinic-orthorhombic structural transition is not found. The pressure dependence of lattice constants agrees with the result of recent X-ray diffraction experiments.

引用

页码：377 / 380

页数：4

共 50 条

[21] Electrical resistance measurement of oxygen under high pressure [J].

Shimizu, K ;

Suhara, K ;

Amaya, K ;

Endo, S .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1996, 65 (06) :1527-1528

[22] Molecular dynamics calculations of solid C60 under high pressure [J].

Kita, Y. ;

Okada, I. .

MOLECULAR SIMULATION, 2007, 33 (1-2) :165-169

[23] Phase transition of solid bismuth under high pressure [J].

Chen, Hai-Yan ;

Xiang, Shi-Kai ;

Yan, Xiao-Zhen ;

Zheng, Li-Rong ;

Zhang, Yi ;

Liu, Sheng-Gang ;

Bi, Yan .

CHINESE PHYSICS B, 2016, 25 (10)

[24] Phase transition of solid bismuth under high pressure [J].

陈海燕 ;

向士凯 ;

颜小珍 ;

郑黎荣 ;

张毅 ;

刘盛刚 ;

毕延 .

Chinese Physics B, 2016, 25 (10) :469-474

[25] Theoretical Prediction of CHn Crystal Structures under High Pressures [J].

Yang, Tao ;

Liu, Jinjia ;

Liu, Xiaotong ;

Liu, Xiulei ;

Li, Ning .

CRYSTALS, 2021, 11 (12)

[26] Predicted crystal structures of molybdenum under high pressure [J].

Wang, Bing ;

Zhang, Guang Biao ;

Wang, Yuan Xu .

JOURNAL OF ALLOYS AND COMPOUNDS, 2013, 556 :116-120

[27] CHEMICAL REACTIONS IN IRON-OXYGEN SYSTEM AT HIGH OXYGEN FUGACITY UNDER HIGH PRESSURE [J].

Shebanova, O. ;

Lazor, P. ;

Annersten, H. .

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2002, 58 :C179-C179

[28] Experimental and Theoretical Study of Sc2O3 Nanoparticles Under High Pressure [J].

Pereira, Andre Luis de Jesus ;

Sans, Juan Angel ;

Vilaplana, Rosario ;

Ray, Sudeshna ;

Tadge, Prachi ;

Godoy Jr, Armstrong ;

Horta, Isabela M. ;

da Silva-Sobrinho, Argemiro S. ;

Rodriguez-Hernandez, Placida ;

Munoz, Alfonso ;

Popescu, Catalin ;

Manjon, Francisco J. .

MINERALS, 2025, 15 (01)

[29] Theoretical study on superconductivity of Ce-Ca-H ternary hydrides under high pressure [J].

Chen, Hailiang ;

Zhang, Wei ;

Xue, Xuyan ;

Lu, Wen-Cai .

PHYSICA B-CONDENSED MATTER, 2024, 674

[30] Theoretical Study of the Elastic and the Thermodynamic Properties of Re2C under High Pressure [J].

Lei, Hui-Ru ;

Zhang, Li-Hong ;

Li, Xu ;

Gao, Xiao-Zhen ;

Li, Jing .

JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 2019, 74 (11) :1004-1010

← 1 2 3 4 5 →