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Title: Atomic-volume variations of (alpha)-Pu alloyed with Al, Ga, and Am from first-principles theory

Abstract

First-principles methods are employed to calculate the ground-state atomic densities (or volumes) of {alpha}-Pu alloyed with Al, Ga, and Am. Three configurations for the alloying atom are considered. (1) It is located at the most open and energetically most favorably site. (2) It is located in the least open site. (3) It is randomly distributed within the {alpha}-Pu matrix. When alloyed with Al or Ga, {alpha}-Pu behaves similarly, it expands considerably for configurations (2) and (3), while for (1) only small changes of the density occurs. Interestingly, for Am the alloying effects are quite different from that of Al and Ga. Small expansion is noted for the ordered configurations (1) and (2), whereas for the disordered (3), only insignificant changes of the density take place. The bonding character is thus differently influenced in Pu by the addition of Al and Ga on one hand and Am on the other. This is consistent with the view that Al and Ga stabilize the {delta} over the {alpha} phase in Pu by a different mechanism than Am, as has been discussed in recent publications.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
940474
Report Number(s):
UCRL-JRNL-227225
TRN: US0807140
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Journal Article
Resource Relation:
Journal Name: JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN , vol. 14, no. 3, October 1, 2007, pp. 349-355; Journal Volume: 14; Journal Issue: 3
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; BONDING; METALLURGICAL EFFECTS

Citation Formats

Soderlind, P, Landa, A, and Wolfer, W G. Atomic-volume variations of (alpha)-Pu alloyed with Al, Ga, and Am from first-principles theory. United States: N. p., 2007. Web.
Soderlind, P, Landa, A, & Wolfer, W G. Atomic-volume variations of (alpha)-Pu alloyed with Al, Ga, and Am from first-principles theory. United States.
Soderlind, P, Landa, A, and Wolfer, W G. Tue . "Atomic-volume variations of (alpha)-Pu alloyed with Al, Ga, and Am from first-principles theory". United States. doi:. https://www.osti.gov/servlets/purl/940474.
@article{osti_940474,
title = {Atomic-volume variations of (alpha)-Pu alloyed with Al, Ga, and Am from first-principles theory},
author = {Soderlind, P and Landa, A and Wolfer, W G},
abstractNote = {First-principles methods are employed to calculate the ground-state atomic densities (or volumes) of {alpha}-Pu alloyed with Al, Ga, and Am. Three configurations for the alloying atom are considered. (1) It is located at the most open and energetically most favorably site. (2) It is located in the least open site. (3) It is randomly distributed within the {alpha}-Pu matrix. When alloyed with Al or Ga, {alpha}-Pu behaves similarly, it expands considerably for configurations (2) and (3), while for (1) only small changes of the density occurs. Interestingly, for Am the alloying effects are quite different from that of Al and Ga. Small expansion is noted for the ordered configurations (1) and (2), whereas for the disordered (3), only insignificant changes of the density take place. The bonding character is thus differently influenced in Pu by the addition of Al and Ga on one hand and Am on the other. This is consistent with the view that Al and Ga stabilize the {delta} over the {alpha} phase in Pu by a different mechanism than Am, as has been discussed in recent publications.},
doi = {},
journal = {JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN , vol. 14, no. 3, October 1, 2007, pp. 349-355},
number = 3,
volume = 14,
place = {United States},
year = {Tue Jan 09 00:00:00 EST 2007},
month = {Tue Jan 09 00:00:00 EST 2007}
}