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1

A Perspective on Modeling Materials in Extreme Environments: Oxidation of Ultrahigh-Temperature Ceramics

Bongiorno, Angelo, Först, Clemens J., Kalia, Rajiv K., Li, Ju, Marschall, Jochen, Nakano, Aiichiro, Opeka, Mark M., Talmy, Inna G., Vashishta, Priya, Yip, Sidney

Journal:

Year:

2006

Language:

english

File:

PDF, 688 KB

english, 2006

2

Shock-induced microstructural response of mono- and nanocrystalline SiC ceramics

Branicio, Paulo S., Zhang, Jingyun, Rino, José P., Nakano, Aiichiro, Kalia, Rajiv K., Vashishta, Priya

Journal:

Journal of Applied Physics

Year:

2018

Language:

english

File:

PDF, 11.95 MB

english, 2018

3

Massively parallel algorithms for computational nanoelectronics based on quantum molecular dynamics

Aiichiro Nakano, Priya Vashishta, Rajiv K. Kalia

Journal:

Computer Physics Communications

Year:

1994

Language:

english

File:

PDF, 1.27 MB

english, 1994

4

Dynamic structure factor and vibrational properties of SiO2 glass

Jin, Wei, Vashishta, Priya, Kalia, Rajiv, Rino, José

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 528 KB

english, 1993

5

Nanoindentation of silicon nitride: A multimillion-atom molecular dynamics study

Walsh, Phillip, Omeltchenko, Andrey, Kalia, Rajiv K., Nakano, Aiichiro, Vashishta, Priya, Saini, Subhash

Journal:

Applied Physics Letters

Year:

2003

Language:

english

File:

PDF, 331 KB

english, 2003

6

Molecular Dynamics Simulation of Structural Transformation in Silicon Carbide under Pressure

Shimojo, Fuyuki, Ebbsjö, Ingvar, Kalia, Rajiv K., Nakano, Aiichiro, Rino, Jose P., Vashishta, Priya

Journal:

Physical Review Letters

Year:

2000

Language:

english

File:

PDF, 209 KB

english, 2000

7

Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide

Vashishta, Priya, Kalia, Rajiv K., Nakano, Aiichiro, Rino, JoseÌ Pedro

Journal:

Journal of Applied Physics

Year:

2007

Language:

english

File:

PDF, 2.15 MB

english, 2007

8

: Effects of orientational disorder and pressure

Yu, Jin, Bi, Lingsong, Kalia, Rajiv K., Vashishta, Priya

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 676 KB

english, 1994

9

Rapid hydrogen production from water using aluminum nanoclusters: A quantum molecular dynamics simulation study

Vashishta, Priya, Shimojo, Fuyuki, Ohmura, Satoshi, Shimamura, Kohei, Mou, Weiwei, Kalia, Rajiv K., Nakano, Aiichiro

Journal:

Solid State Ionics

Year:

2014

Language:

english

File:

PDF, 633 KB

english, 2014

10

Structure of rings in vitreous

Rino, José P., Ebbsjö, Ingvar, Kalia, Rajiv K., Nakano, Aiichiro, Vashishta, Priya

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 405 KB

english, 1993

11

Universal stretched exponential relaxation in nanoconfined water

Shekhar, Adarsh, Kalia, Rajiv K., Nakano, Aiichiro, Vashishta, Priya, Alm, Camilla K., Malthe-Sørenssen, Anders

Journal:

Applied Physics Letters

Year:

2014

Language:

english

File:

PDF, 2.36 MB

english, 2014

12

Molecular-dynamics study of the structural correlation of porous silica with use of a parallel computer

Nakano, Aiichiro, Bi, Lingsong, Kalia, Rajiv K., Vashishta, Priya

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 1.15 MB

english, 1994

13

Nanoindentation-induced amorphization in silicon carbide

Szlufarska, Izabela, Kalia, Rajiv K., Nakano, Aiichiro, Vashishta, Priya

Journal:

Applied Physics Letters

Year:

2004

Language:

english

File:

PDF, 744 KB

english, 2004

14

: A molecular-dynamics study of molten and amorphous states

Vashishta, P., Kalia, Rajiv K., Ebbsjö, I.

Journal:

Physical Review B

Year:

1989

Language:

english

File:

PDF, 627 KB

english, 1989

15

Structural transformation in densified silica glass: A molecular-dynamics study

Jin, Wei, Kalia, Rajiv K., Vashishta, Priya, Rino, José P.

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 1014 KB

english, 1994

16

Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials

Vashishta, Priya, Kalia, Rajiv K., Nakano, Aiichiro, Homan, Barrie E., McNesby, Kevin L.

Journal:

Journal of Propulsion and Power

Year:

2007

Language:

english

File:

PDF, 2.67 MB

english, 2007

17

Interaction and coalescence of nanovoids and dynamic fracture in silica glass: multimillion-to-billion atom molecular dynamics simulations

Nomura, Ken-ichi, Chen, Yi-Chun, Weiqiang, Wang, Kalia, Rajiv K, Nakano, Aiichiro, Vashishta, Priya, Yang, Lin H

Journal:

Journal of Physics D Applied Physics

Year:

2009

Language:

english

File:

PDF, 2.66 MB

english, 2009

18

Size effect on the oxidation of aluminum nanoparticle: Multimillion-atom reactive molecular dynamics simulations

Li, Ying, Kalia, Rajiv K., Nakano, Aiichiro, Vashishta, Priya

Journal:

Journal of Applied Physics

Year:

2013

Language:

english

File:

PDF, 7.56 MB

english, 2013

19

Molecular Dynamics Study of Size Dependence of Combustion of Aluminum Nanoparticles

Li, Ying, Clark, Richard, Nakano, Aiichiro, Kalia, Rajiv K., Vashishta, Priya

Journal:

MRS Proceedings

Year:

2012

Language:

english

File:

PDF, 1.00 MB

english, 2012

20

Reactive Molecular Dynamics Simulations, Data Analytics and Visualization

Vashishta, Priya, Kalia, Rajiv K., Nakano, Aiichiro, Li, Ying, Nomura, Ken-ichi, Shekhar, Adarsh, Shimojo, Fuyuki, Shimamura, Kohei, Kunaseth, Manaschai

Journal:

MRS Proceedings

Year:

2015

Language:

english

File:

PDF, 32.24 MB

english, 2015

21

N-body problems: Atomistic simulation of nanostructured materials

Nakano, Aiichiro, Bachlechner, Martina E., Campbell, Timothy J., Kalia, Rajiv K., Omeltchenko, Andrey, Tsuruta, Kenji, Vashishta, Priya, Ogata, Shuji, Ebbsjo, Ingvar, Madhukar, Anupam

Journal:

IEEE Computational Science and Engineering

Year:

1998

Language:

english

File:

PDF, 33.88 MB

english, 1998

22

RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution

Nomura, Ken-ichi, Kalia, Rajiv K., Nakano, Aiichiro, Rajak, Pankaj, Vashishta, Priya

Journal:

Year:

2020

File:

PDF, 802 KB

2020

23

Reactive molecular dynamics simulations and machine learning

Krishnamoorthy, Aravind, Rajak, Pankaj, Hong, Sungwook, Nomura, Ken-ichi, Tiwari, Subodh, Kalia, Rajiv K, Nakano, Aiichiro, Vashishta, Priya

Journal:

Journal of Physics Conference Series

Year:

2020

File:

PDF, 1.07 MB

2020

24

Molecular-dynamics simulations of Coulombic systems on distributed-memory MIMD machines

Rajiv K. Kalia, Simon de Leeuw, Aiichiro Nakano, Priya Vashishta

Journal:

Computer Physics Communications

Year:

1993

Language:

english

File:

PDF, 1.02 MB

english, 1993

25

Parallel multiple-time-step molecular dynamics with three-body interaction

Aiichiro Nakano, Priya Vashishta, Rajiv K. Kalia

Journal:

Computer Physics Communications

Year:

1993

Language:

english

File:

PDF, 902 KB

english, 1993

26

Multiresolution molecular dynamics algorithm for realistic materials modeling on parallel computers

Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta

Journal:

Computer Physics Communications

Year:

1994

Language:

english

File:

PDF, 1.45 MB

english, 1994

27

Electron bubbles in a dense helium gas

Rajiv K. Kalia, John Harris

Journal:

Solid State Communications

Year:

1990

Language:

english

File:

PDF, 399 KB

english, 1990

28

Effect of the electron-phonon interaction on the subband structure of inversion layers in compound semiconductors

Galen Kawamoto, Rajiv Kalia, J.J. Quinn

Journal:

Surface Science Letters

Year:

1980

Language:

english

File:

PDF, 75 KB

english, 1980

29

Molecular dynamics study of SiSe2 glass

Giomal A. Antonio, Rajiv K. Kalia, P. Vashishta

Journal:

Solid State Ionics

Year:

1988

Language:

english

File:

PDF, 100 KB

english, 1988

30

Vibrational spectra of molten and glassy GeSe2

Rajiv K. Kalia, P. Vashishta, I. Ebbsjö

Journal:

Solid State Ionics

Year:

1988

Language:

english

File:

PDF, 99 KB

english, 1988

31

Structural correlations and vibrational spectra of molten and glassy GeSe2

Priya Vashishta, Rajiv K. Kalia, Ingvar Ebbsjö

Journal:

Solid State Ionics

Year:

1989

Language:

english

File:

PDF, 650 KB

english, 1989

32

A molecular dynamics study of SiSe2 glass

Giomal A. Antonio, Rajiv K. Kalia, Priya Vashishta

Journal:

Solid State Ionics

Year:

1989

Language:

english

File:

PDF, 259 KB

english, 1989

33

Molecular dynamics study of the structure and dynamics of network glasses

Priya Vashishta, Rajiv K. Kalia, Giomal A. Antonio, JoséP. Rino, Hiroshi Iyetomi, Ingvar Ebbsjö

Journal:

Solid State Ionics

Year:

1990

Language:

english

File:

PDF, 346 KB

english, 1990

34

Crack propagation and fracture in ceramic films—million atom molecular dynamics simulations on parallel computers

Priya Vashishta, Aiichiro Nakano, Rajiv K. Kalia, Ingvar Ebbsjö

Journal:

Materials Science and Engineering: B

Year:

1996

Language:

english

File:

PDF, 1.75 MB

english, 1996

35

Scalable and portable visualization of large atomistic datasets

Ashish Sharma, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta

Journal:

Computer Physics Communications

Year:

2004

Language:

english

File:

PDF, 602 KB

english, 2004

36

Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory

Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta

Journal:

Computer Physics Communications

Year:

2005

Language:

english

File:

PDF, 316 KB

english, 2005

37

Collision-free spatial hash functions for structural analysis of billion-vertex chemical bond networks

Cheng Zhang, Bhupesh Bansal, Paulo S. Branicio, Rajiv K. Kalia, Aiichiro Nakano, Ashish Sharma, Priya Vashishta

Journal:

Computer Physics Communications

Year:

2006

Language:

english

File:

PDF, 491 KB

english, 2006

38

Multimillion atom simulations of dynamics of wing cracks and nanoscale damage in glass, and hypervelocity impact damage in ceramics

Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano

Journal:

Computer Physics Communications

Year:

2007

Language:

english

File:

PDF, 552 KB

english, 2007

39

A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations

Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta

Journal:

Computer Physics Communications

Year:

2008

Language:

english

File:

PDF, 410 KB

english, 2008

40

Atomistic damage mechanisms during hypervelocity projectile impact on AlN: A large-scale parallel molecular dynamics simulation study

Paulo S. Branicio, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Fuyuki Shimojo, Jose P. Rino

Journal:

Journal of the Mechanics and Physics of Solids

Year:

2008

Language:

english

File:

PDF, 7.07 MB

english, 2008

41

Scalable I/O of large-scale molecular dynamics simulations: A data-compression algorithm

Andrey Omeltchenko, Timothy J. Campbell, Rajiv K. Kalia, Xinlian Liu, Aiichiro Nakano, Priya Vashishta

Journal:

Computer Physics Communications

Year:

2000

Language:

english

File:

PDF, 129 KB

english, 2000

42

Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers

Shuji Ogata, Elefterios Lidorikis, Fuyuki Shimojo, Aiichiro Nakano, Priya Vashishta, Rajiv K. Kalia

Journal:

Computer Physics Communications

Year:

2001

Language:

english

File:

PDF, 526 KB

english, 2001

43

Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: design, analysis, and scalability test of parallel algorithms

Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta

Journal:

Computer Physics Communications

Year:

2001

Language:

english

File:

PDF, 176 KB

english, 2001

44

Hybrid quantum mechanical/molecular dynamics simulation on parallel computers: density functional theory on real-space multigrids

Shuji Ogata, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta

Journal:

Computer Physics Communications

Year:

2002

Language:

english

File:

PDF, 277 KB

english, 2002

45

A scalable molecular-dynamics algorithm suite for materials simulations: design-space diagram on 1024 Cray T3E processors

Fuyuki Shimojo, Timothy J. Campbell, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Shuji Ogata, Kenji Tsuruta

Journal:

Future Generation Computer Systems

Year:

2000

Language:

english

File:

PDF, 425 KB

english, 2000

46

Multimillion atom simulation of materials on parallel computers — nanopixel, interfacial fracture, nanoindentation, and oxidation

Priya Vashishta, Martina Bachlechner, Aiichiro Nakano, Timothy J. Campbell, Rajiv K. Kalia, Sanjay Kodiyalam, Shuji Ogata, Fuyuki Shimojo, Phillip Walsh

Journal:

Applied Surface Science

Year:

2001

Language:

english

File:

PDF, 364 KB

english, 2001

47

Structural correlations at Si/Si3N4 interface and atomic stresses in Si/Si3N4 nanopixel-10 million-atom molecular dynamics simulation on parallel computers

Martina E. Bachlechner, Rajiv K. Kalia, Aiichiro Nakano, Andrey Omeltchenko, Priya Vashishta, Ingvar Ebbsjö, Anupam Madhukar, Guang-Lin Zhao

Journal:

Journal of the European Ceramic Society

Year:

1999

Language:

english

File:

PDF, 1.22 MB

english, 1999

48

Parallel Molecular Dynamics Simulations of High Temperature Ceramics

Alok Chatterjee, Timothy Campbell, Rajiv K Kalia, Aiichiro Nakano, Andrey Omeltchenko, Kenji Tsuruta, Priya Vashishta, Shuji Ogata

Journal:

Journal of the European Ceramic Society

Year:

1999

Language:

english

File:

PDF, 1008 KB

english, 1999

49

Atomistic simulations on parallel architectures

Rajiv K. Kalia, Wei Jin, Simon W. De leeuw, Aiichiro Nakano, Priya Vashishta

Journal:

International Journal of Quantum Chemistry

Year:

1993

Language:

english

File:

PDF, 577 KB

english, 1993

50

Physics and Scaling of Fracture

Elisabeth Bouchaud, Bernadino Chiaia, Alex Hansen, Hans Herrmann, Rajiv Kalia, Mike Marder, Jan van Mier

Journal:

International Journal of Fracture

Year:

2006

Language:

english

File:

PDF, 43 KB

english, 2006

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