IRON AT HIGH-PRESSURE - LINEARIZED-AUGMENTED-PLANE-WAVE COMPUTATIONS IN THE GENERALIZED-GRADIENT APPROXIMATION

被引：218
|
作者：
STIXRUDE, L
COHEN, RE
SINGH, DJ
机构：
[1] CARNEGIE INST WASHINGTON,GEOPHYS LAB,WASHINGTON,DC 20015
[2] CARNEGIE INST WASHINGTON,CTR HIGH PRESSURE RES,WASHINGTON,DC 20015
[3] USN,RES LAB,COMPLEX SYST THEORY BRANCH,WASHINGTON,DC 20375
来源：
PHYSICAL REVIEW B | 1994年 / 50卷 / 09期
关键词：
D O I：
10.1103/PhysRevB.50.6442
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
General potential linearized-augmented-plane-wave computations using the generalized-gradient approximation (GGA) of Perdew and Wang (PW-II) show excellent agreement with the measured equations of state of bcc and hcp phases to over 300 GPa, the bcc to hcp phase transition pressure, and the bcc magnetic moment. The results are a significant improvement over the local-spin-density approximation and the earlier PW-1 GGA functional. The bcc phase is mechanically unstable at high pressure with respect to a tetragonal strain, and is thus unlikely to exist in the earth's inner core.
引用
收藏
页码：6442 / 6445
页数：4
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