Ab initio study of the cubic-to-hexagonal phase transition promoted by interstitial hydrogen in iron

被引：17

作者：

Castedo, A. ^{[1
]}

Sanchez, J. ^{[1
]}

Fullea, J. ^{[2
]}

Andrade, M. C. ^{[2
]}

de Andres, P. L. ^{[3
]}

机构：

[1] IETcc CSIC, Inst Ciencias Construcc Eduardo Torroja, Madrid, Spain

[2] CISDEM UPM CSIC, Ctr Seguridad & Durabilidad Estruct & Mat, Madrid, Spain

[3] Donostia Int Phys Ctr DIPC, San Sebastian 20018, Spain

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 09期

关键词：

STRESS-CORROSION CRACKING; NEUTRON-DIFFRACTION; MAGNETIC-FIELD; 1ST PRINCIPLES; EPSILON-FE; HCP IRON; GAMMA-FE; PRESSURE; CORE; EMBRITTLEMENT;

D O I：

10.1103/PhysRevB.84.094101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using ab initio density-functional theory, we study the role of interstitial hydrogen on the energetics of the phase transformation of iron from bcc to hcp along Bain's pathway. The impurity creates an internal stress field that can be released through a tetragonal distortion of the lattice, promoting the bcc (ferromagnetic) -> fcc (frustrated antiferromagnetic) -> hcp (ferromagnetic) transition. The transformation between crystal systems is accompanied by a drastic magnetic reorganization and sudden variations of the unit cell volume, which can be one of the reasons for embrittlement and mechanical failure of iron upon hydrogen adsorption.

引用

页数：6

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