Impact of electronic structure calculations on the study of diffusion in metals

被引：0

作者：

Willaime, F. ^{[1
]}

机构：

[1] Serv. de Rech. de Metall. Physique, CEA/Saclay, 91191 Gif-sur-Yvette, France

来源：

Metallurgia Italiana | 2001年 / 93卷 / 11-12期

关键词：

Activation energy - Diffusion - Electronic structure - Enthalpy - Isotopes - Low temperature effects;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The electronic structure calculations and advanced computer performances helped in performing ab-initio calculations for a variety of structural properties of materials and studying defect parameters in transition metals. This approach revealed the self-diffusion anomaly in body centric cubic (bcc) metals. The role of structural relaxation around the vacancy was studied which showed that the electronic excitation may have a contribution to the formation and migration entropies comparable to the vibrational contribution.

引用

页码：63 / 68

共 50 条

[1] Impact of electronic structure calculations on study of diffusion in metals
Willaime, F
MATERIALS SCIENCE AND TECHNOLOGY, 2001, 17 (07) : 766 - 771
[2] Impact of electronic structure calculations on the study of diffusion in metals
Willaime, F
ADVANCED ENGINEERING MATERIALS, 2001, 3 (05) : 283 - 289
[3] Impact of electronic structure calculations on the study of diffusion in metals
Willaime, F
REVUE DE METALLURGIE-CAHIERS D INFORMATIONS TECHNIQUES, 2001, 98 (12): : 1065 - 1071
[4] Electronic structure calculations of vacancy parameters in transition metals: Impact on the bcc self-diffusion anomaly
Willaime, F
Satta, A
Nastar, M
Le Bacq, O
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2000, 77 (06) : 927 - 939
[5] Electronic structure calculations for molecules containing transition metals
Siegbahn, PEM
ADVANCES IN CHEMICAL PHYSICS, VOL XCIII, 1996, 93 : 333 - 387
[6] ELECTRONIC-STRUCTURE CALCULATIONS IN LIQUID AND AMORPHOUS METALS
SCHWARTZ, LM
JOURNAL OF METALS, 1983, 35 (12): : 101 - 101
[7] ELECTRONIC-STRUCTURE CALCULATIONS IN LIQUID AND AMORPHOUS METALS
CHOWDHARY, A
NICHOLSON, DM
SCHWARTZ, LM
JOURNAL OF NON-CRYSTALLINE SOLIDS, 1985, 76 (01) : 147 - 156
[8] A NOVEL TOOL FOR SURFACE ELECTRONIC-STRUCTURE CALCULATIONS - INSIGHT INTO SURFACE SELF-DIFFUSION ON METALS
FEIBELMAN, PJ
ADVANCED MATERIALS, 1992, 4 (06) : 396 - 401
[9] MODEL-CALCULATIONS FOR THE ELECTRONIC-STRUCTURE OF AMORPHOUS METALS
ALOISIO, M
SINGH, VA
ROTH, LM
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1980, 25 (03): : 242 - 242
[10] Investigating the behavior of diffusion models for accelerating electronic structure calculations
Rothchild, Daniel
Rosen, Andrew S.
Taw, Eric
Robinson, Connie
Gonzalez, Joseph E.
Krishnapriyan, Aditi S.
CHEMICAL SCIENCE, 2024, 15 (33) : 13506 - 13522

← 1 2 3 4 5 →