Abstracts and Available Papers Presented at the
2005 International RERTR Meeting
MAIN INTERACTIONS IN THE FORMATION ENERGY OF BCC γ(U,Mo) DISORDERED PHASE
Paula R. Alonso,
Departamento de Materiales – Centro Atómico
Constituyentes – Comisión Nacional de
Energía Atómica, Avda Gral Paz 1499, San Martín, Buenos
Aires, CP 1650,
Argentina
[email protected],
and
Gerardo H Rubiolo,
Departamento de Materiales – Centro Atómico
Constituyentes – Comisión Nacional de
Energía Atómica, Avda Gral Paz 1499, San Martín, Buenos
Aires, CP 1650,
Argentina
Consejo Nacional de Investigaciones Científicas y
Tecnológicas, CONICET, Argentina
[email protected]
ABSTRACT
IN THE AIM OF EMPHASIZING THE ROLE OF BONDING ENERGY BETWEEN ATOMS IN THE DECOMPOSITION OF THE METASTABLE GAMMA PHASE AND THE SOLUBILITY OF THIRD ELEMENTS IN UMO ALLOY, WE DECIDED TO EVALUATE THE THERMODYNAMIC FUNCTIONS OF THE BINARY U-MO AND TERNARY U-MO-X SYSTEMS BY USING FIRST PRINCIPLES CALCULATED TOTAL ENERGIES IN A CLUSTER EXPANSION METHOD. IN THE PRESENT STUDY, WE PERFORMED FIRST-PRINCIPLES ELECTRONIC CALCULATIONS OF 10 TOTALLY RELAXED BCC-BASED ORDERED U-MO STRUCTURES. THEN, WE DECIDED WHICH CLUSTERS SHOULD BE RETAINED IN THE CLUSTER EXPANSION OF THE THERMODYNAMIC FUNCTIONS COMPARING THEIR PERFORMANCE TO REPRODUCE THE EXPERIMENTAL EQUILIBRIUM PHASE DIAGRAM. FINALLY, WE DISCUSSED THE CONTRIBUTION OF THE MULTISITE INTERACTIONS IN THE PROPER DESCRIPTION OF THE ALLOY ENERGETIC. INTERACTION OF THREE BODIES HAS PROVED TO PLAY A FUNDAMENTAL ROLE IN STABILIZATION OF GAMMA PHASE, GIVING AT THE SAME TIME A USEFUL TOOL FOR PREDICTING TERNARY BEHAVIOR.
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Contact:
Dr. Jordi Roglans-Ribas
Technical Director, RERTR Department
Nuclear Engineering Division – 362
Argonne National Laboratory
9700 South Cass Avenue
Argonne, IL 60439
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