A Comparative Study of Electron Radiation Responses of Pu2Zr2O7 and La2Zr2O7: An abinitio Molecular Dynamics Study

In this study, the response of Pu2Zr2O7 and La2Zr2O7 to electronic radiation is simulated, employing an ab initio molecular dynamics method. It is shown that Pu2Zr2O7 undergoes a crystalline-to-amorphous structural transition with 0.3% electronic excitation, while for La2Zr2O7, the structural amorphization occurs with 1.2% electronic excitation. During the microstructural evolution, the anion disorder further drives cation disorder and eventually results in the structural amorphization of Pu2Zr2O7 and La2Zr2O7. The difference in responses to electron radiation between Pu2Zr2O7 and La2Zr2O7 mainly results from the strong correlation effects between Pu 5f electrons and the smaller band gap of Pu2Zr2O7. These results suggest that Pu2Zr2O7 is less resistant to amorphization under local ionization rates that produce a low level of electronic excitation, since the level of the concentration of excited electrons is relatively low in Pu2Zr2O7. The presented results will advance the understanding of the radiation damage effects of zirconate pyrochlores.

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Ab Initio Molecular Dynamics Study of Al, Ga and Si Adsorption on the Si(001) Surface

MRS Proceedings ◽

10.1557/proc-318-257 ◽

1993 ◽

Vol 318 ◽

Cited By ~ 2

Author(s):

T. Yamasaki ◽

M. Ikeda ◽

Y. Morikawa ◽

K. Terakura

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Density Of States ◽

Local Density ◽

Ab Initio Molecular Dynamics ◽

Local Density Of States ◽

Mono Layer ◽

The Difference ◽

Stable Structures

ABSTRACTThe adsorption of Al, Ga and Si on the Si(001) surface is studied by the ab initio molecular dynamics (Car-Parrinello) method based on the norm-conserving pseudopotential. In the stable structures obtained for half mono-layer coverage( ө = 1/2), these ad-atoms form dimers, but the dimer configurations are different. Al and Ga atoms form parallel dimers whose dimerization direction is parallel to that of substrate Si-dimers, while adsorbed Si atoms form (dense) orthogonal dimers. The electronic origin of the difference in the stable configurations among Al, Ga and Si ad-atoms is analyzed by calculating the local density of states (LDOS) of each atom.

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Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

Scientific Reports ◽

10.1038/srep08265 ◽

2015 ◽

Vol 5 (1) ◽

Cited By ~ 11

Author(s):

H. Y. Xiao ◽

W. J. Weber ◽

Y. Zhang ◽

X. T. Zu ◽

S. Li

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Electronic Excitation ◽

Ab Initio Molecular Dynamics

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Parallelization of ab initio molecular dynamics method

Lecture Notes in Computer Science - Applied Parallel Computing Computations in Physics, Chemistry and Engineering Science ◽

10.1007/3-540-60902-4_57 ◽

1996 ◽

pp. 540-549

Author(s):

T. Yamasaki

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Method ◽

Ab Initio Molecular Dynamics ◽

Dynamics Method

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Ground-state geometries and stability of Na $\mathsf{_n}$ Mg $\mathsf{(n=1\mbox{--}12)}$ clusters using ab initio molecular dynamics method

The European Physical Journal D ◽

10.1007/s100530050334 ◽

1999 ◽

Vol 6 (4) ◽

pp. 495-500 ◽

Cited By ~ 13

Author(s):

Ajeeta Dhavale ◽

D.G. Kanhere ◽

C. Majumder ◽

G.P. Das

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ground State ◽

Molecular Dynamics Method ◽

Ab Initio Molecular Dynamics ◽

Dynamics Method

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A multicanonical ab initio molecular dynamics method: Application to conformation sampling of alanine tripeptide

Chemical Physics Letters ◽

10.1016/j.cplett.2006.10.080 ◽

2006 ◽

Vol 432 (1-3) ◽

pp. 306-312 ◽

Cited By ~ 7

Author(s):

Ryota Jono ◽

Kentaro Shimizu ◽

Tohru Terada

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Method ◽

Ab Initio Molecular Dynamics ◽

Dynamics Method

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Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer

IBM Journal of Research and Development ◽

10.1147/rd.521.0159 ◽

2008 ◽

Vol 52 (1.2) ◽

pp. 159-175 ◽

Cited By ~ 30

Author(s):

E. Bohm ◽

A. Bhatele ◽

L. V. Kale ◽

M. E. Tuckerman ◽

S. Kumar ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Method ◽

Ab Initio Molecular Dynamics ◽

Fine Grained ◽

Blue Gene ◽

Dynamics Method

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An ab initio molecular dynamics method for cocrystal prediction: validation of the approach

CrystEngComm ◽

10.1039/c9ce01436e ◽

2019 ◽

Vol 21 (47) ◽

pp. 7233-7248 ◽

Cited By ~ 6

Author(s):

Harsh Barua ◽

Anilkumar Gunnam ◽

Balvant Yadav ◽

Ashwini Nangia ◽

Nalini R. Shastri

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Experimental Results ◽

Molecular Dynamics Method ◽

Ab Initio Molecular Dynamics ◽

Dynamics Method

Cocrystal formation prediction by ab initio molecular dynamics and validation based on the experimental results of 145 coformers for six drugs.

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THE EFFECT OF GAS ADSORPTION ON THE ELECTRONIC PROPERTIES OF MgO AND Ca-DOPED MgO

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633607003398 ◽

2007 ◽

Vol 06 (04) ◽

pp. 803-810 ◽

Cited By ~ 2

Author(s):

SEIFOLLAH JALILI ◽

ROYA MAJIDI ◽

KERASOOS GHAFOORI TABRIZI

Keyword(s):

Molecular Dynamics ◽

Electronic Properties ◽

Gas Adsorption ◽

Electronic Band Structure ◽

Energy Charge ◽

Ab Initio Molecular Dynamics ◽

Electronic Band ◽

Ca Doping ◽

Semiconductor Behavior ◽

Dynamics Method

The effect of gas adsorption on the electronic properties of MgO and Ca -doped MgO is investigated using ab initio molecular dynamics method. The equilibrium position, adsorption energy, charge transfer, and electronic band structure of MgO and Ca -doped MgO (001) surface in the presence of H 2, O 2, and CO were calculated. It was found that CO and O 2 affect the electronic properties of MgO and Ca -doped MgO , extensively. The MgO and Ca -doped MgO can exhibit semiconductor behavior with a band gap which is smaller than that of the MgO after CO and O 2 adsorption. The obtained results indicate that Ca doping increase the activity and the conductivity of MgO (001) surface.

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