High-pressure melting of molybdenum

被引：86

作者：

Belonoshko, AB ^{[1
]}

Simak, SI

Kochetov, AE

Johansson, B

Burakovsky, L

Preston, DL

机构：

[1] Royal Inst Technol, Dept Mat Sci & Engn, S-10044 Stockholm, Sweden

[2] Royal Inst Technol, Condensed Matter Theory Grp, S-10691 Stockholm, Sweden

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

[4] Los Alamos Natl Lab, Div Theoret Phys, Los Alamos, NM 87545 USA

[5] Los Alamos Natl Lab, Div Appl Phys, Los Alamos, NM 87545 USA

来源：

PHYSICAL REVIEW LETTERS | 2004年 / 92卷 / 19期

关键词：

D O I：

10.1103/PhysRevLett.92.195701

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The melting curve of the body-centered cubic (bcc) phase of Mo has been determined for a wide pressure range using both direct ab initio molecular dynamics simulations of melting as well as a phenomenological theory of melting. These two methods show very good agreement. The simulations are based on density functional theory within the generalized gradient approximation. Our calculated equation of state of bcc Mo is in excellent agreement with experimental data. However, our melting curve is substantially higher than the one determined in diamond anvil cell experiments up to a pressure of 100 GPa. An explanation is suggested for this discrepancy.

引用

页码：195701 / 1

页数：4

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