DIFFUSION IN BODY-CENTERED CUBIC METALS ZIRCONIUM, VANADIUM, NIOBIUM, AND TANTALUM (thesis)

Lundy, T.S.

doi:10.2172/4059601

Cited by 3 publications

(2 citation statements)

References 8 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…To study temperature dependence of Zr and Nb diffusion coefficients we built four models illustrating Zr-1Nb alloy at different temperatures. The simulation cell had a form of a slab with open surfaces (in x direction described with indices [11][12][13][14][15][16][17][18][19][20]) and periodic boundary conditions in y and z directions corresponding to the indices [1-100] and [0001], respectively. Each model contained 331,200 atoms divided into two regions: 76,800 atoms in a surface regions and 254,400 atoms in a diffusion region (representing the bulk volume).…”

Section: Simulation Of Zirconium and Niobium Diffusion In Hcp Zr-nb A...mentioning

confidence: 99%

“…It is important to note that according to the experiments [9][10][11] the self-diffusion coefficient of zirconium in hcp phase is quite low compared to the high-temperature bcc phase. Therefore, during low-temperature MD runs (at T < 1000K) we did not observe a notable number of jumps during the available computational time.…”

Section: Simulation Of Zirconium and Niobium Diffusion In Hcp Zr-nb A...mentioning

confidence: 99%

See 1 more Smart Citation

Study of Niobium Diffusion and Clusterization in hcp Zr-Nb Dilute Alloys

Smirnova

Starikov

2017

DDF

View full text Add to dashboard Cite

We perform atomistic simulations aimed on study of diffusion of constituents and niobium precipitation in hcp Zr-Nb. We report diffusivities of Zr and Nb in hcp Zr-Nb alloys computed for the models containing up to 5 at.% of niobium. The calculated diffusivity of niobium rises with increase of its content in the alloy. The simulations also show that for a studied concentration range addition of niobium slightly enhances self-diffusion of zirconium in the alloys. The work is also devoted to description of niobium incorporation and clusterization in hcp zirconium. It is confirmed that for a single niobium atom incorporated in hcp zirconium lattice the octahedral position is the most favorable. We estimated the energy describing niobium cluster formation in pure hcp zirconium. According to the simulation results, we can suggest that the minimum niobium cluster size that can be expected in hcp Zr corresponds to about 80 atoms.

show abstract