Ab initio study of lattice dynamics and thermal equation of state of Ni

被引：8

作者：

Zeng, Zhao-Yi ^{[1
]}

Hu, Cui-E ^{[1
]}

Cai, Ling-Cang ^{[2
]}

Jing, Fu-Qian ^{[2
]}

机构：

[1] Chongqing Normal Univ, Coll Phys & Elect Engn, Chongqing 400047, Peoples R China

[2] China Acad Engn Phys, Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2012年 / 407卷 / 03期

关键词：

Ni; Lattice dynamics; Equation of state; ELASTIC-CONSTANTS; HIGH-PRESSURE; TEMPERATURE; NICKEL; FE; EXPANSION; METALS; THERMODYNAMICS; STABILITY; ALLOYS;

D O I：

10.1016/j.physb.2011.10.047

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Lattice dynamics and thermal equation of state of fcc nickel have been studied in the framework of density functional perturbation theory. The influence of the GGA + U on the structure is considered. The calculated phonon dispersion curve accords excellently with the experimental data. Within the quasiharmonic approximation, the thermal equation of state, thermal expansion coefficient, thermal pressure, bulk moduli and Debye temperature are well reproduced. The thermal properties confirm the available experimental data and are extended to a wider pressure and temperature range. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：330 / 334

页数：5

共 50 条

[1] Ab initio lattice dynamics of CoH and NiH
Belov, M. P.
Isaev, E. I.
Vekilov, Yu. Kh.
JOURNAL OF ALLOYS AND COMPOUNDS, 2011, 509 : S857 - S859
[2] Ab initio study of the anharmonic lattice dynamics of iron at the γ-δ phase transition
Lian, Chao-Sheng
Wang, Jian-Tao
Chen, Changfeng
PHYSICAL REVIEW B, 2015, 92 (18)
[3] Ab initio molecular dynamics study of the structure of undercooled Ni melt
Ma, Jianbo
Dai, Yongbing
Zhang, Jiao
Zhang, Zhenlei
Wang, Jun
Sun, Baode
JOURNAL OF NON-CRYSTALLINE SOLIDS, 2013, 376 : 216 - 220
[4] The local structure of molten Ni1-xAlx: An ab initio molecular dynamics study
Ma, Jianbo
Chen, Shihao
Dai, Yongbing
Zhang, Jiao
Yang, Jian
Wang, Jun
Sun, Baode
JOURNAL OF NON-CRYSTALLINE SOLIDS, 2015, 425 : 11 - 19
[5] Equation of state of paramagnetic CrN from ab initio molecular dynamics
Steneteg, Peter
Alling, Bjorn
Abrikosov, Igor A.
PHYSICAL REVIEW B, 2012, 85 (14):
[6] Ab initio equation of state for β-HMX
Zerilli, Frank J.
Kuklja, Maija M.
SHOCK COMPRESSION OF CONDENSED MATTER - 2007, PTS 1 AND 2, 2007, 955 : 437 - +
[7] Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo
Liu, Bin
Yuan, Fenglin
Jin, Ke
Zhang, Yanwen
Weber, William J.
JOURNAL OF PHYSICS-CONDENSED MATTER, 2015, 27 (43)
[8] Axial Compressibility and Thermal Equation of State of Hcp Fe-5wt% Ni-5wt% Si
Edmund, Eric
Miozzi, Francesca
Morard, Guillaume
Boulard, Eglantine
Clark, Alisha
Decremps, Frederic
Garbarino, Gaston
Svitlyk, Volodymyr
Mezouar, Mohamed
Antonangeli, Daniele
MINERALS, 2020, 10 (02)
[9] Ab initio lattice dynamics and thermal expansion of Cu2O
Bohnen, Klaus-Peter
Heid, Rolf
Pintschovius, Lothar
Soon, Aloysius
Stampfl, Catherine
PHYSICAL REVIEW B, 2009, 80 (13)
[10] Ab initio calculation of lattice dynamics and thermodynamic properties of beryllium
Luo, Fen
Cai, Ling-Cang
Chen, Xiang-Rong
Jing, Fu-Qian
Alfe, Dario
JOURNAL OF APPLIED PHYSICS, 2012, 111 (05)

← 1 2 3 4 5 →