Thermodynamic Study of the Neptunium-Zirconium system

被引：0

作者：

Bajaj, Saurabh ^{[1
]}

Garay, Andres ^{[2
]}

Arroyave, Raymundo ^{[1
]}

Sevik, Cem ^{[1
]}

Cagin, Tahir ^{[1
]}

Turchi, Patrice ^{[3
]}

机构：

[1] Texas A&M Univ, College Stn, TX 77840 USA

[2] Cinestav Queretaro Libramiento Norponiente, Santiago De Queretaro 76230, Mexico

[3] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA

来源：

TMS 2010 139TH ANNUAL MEETING & EXHIBITION - SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS CHARACTERIZATION, COMPUTATION AND MODELING AND ENERGY | 2010年

关键词：

Fast breeder; Metal actinide alloy; Ab-initio; CALPHAD; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; NP-ZR; PHASE; TRANSITION; STABILITY; ALLOYS;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In fast breeder nuclear reactors, high burn-up rates lead to fissioning of trans-uranium demerits, thus solving the problems of waste disposal and spent nuclear fuel recycling. Zr is alloyed with such metals so as to increase their melting points and suppress inter-diffusion between the nuclear fuel and cladding. In this work, we study one such metal actinide alloy fuel, Np-Zr, on which little and contrasting prior information is available. A detailed ab-initio study, implemented with the L(S)DA+U formalism, is performed to better approximate such a localized and strongly correlated system. Also, a thermodynamic model is developed using the CALPHAD method. In this method, the Gibbs energies of all the phases that are likely to take part in equilibrium are described based on empirical models. The thermodynamic model is found to be in close proximity with experimental results.

引用

页码：75 / +

页数：4

共 38 条

[1] Elastic stability and electronic structure of fcc Ti, Zr, and Hf: A first-principles study [J].