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Energy and Environment Directorate

Wahyu Setyawan

Wahyu Setyawan

(509) 371-7692

Biography

Wahyu Setyawan has a background in engineering, experiment, and computation. His interest in materials science is broad. He has expertise in computational materials science using density functional theory method, molecular dynamics and Monte Carlo simulations, development of interatomic potentials, machine learning analysis, and development of high-throughput computational tools. Since joining PNNL in 2011, he has been active in developing materials for fusion energy devices and in understanding neutron irradiation effects on the properties of the materials. Current research includes development of ductile-phase toughened tungsten composites and ductile refractory multiple principal component alloys for use as materials for plasma-facing components, simulations of atomic displacement cascades in tungsten and iron-chromium ferritic steels, and silicon carbides, development of machine learning interatomic potential to understanding He and H effects in irradiation damage accumulation in nanostructured ferritic alloys (NFAs), development of oxide-dispersion strengthened (ODS) steel plates, characterization of defect microstructures in ferritic steels and NFAs, and simulations of tritium permeation through palladium-coated vanadium vacuum permeator membrane. He also has experience in experimental work in powder metallurgy, nanostructure self-assembly, dippen nanolithography, photolithography, fabrication of biosensors, atomic force microscopy, scanning tunneling microscopy, x-ray diffraction analysis, and vacuum systems. He is a co-author of the AFLOW and ACONVASP high-throughput ab initio softwares. He contributes band structure calculations of > 10,000 inorganic compounds.

Research Interests

  • Radiation damage simulations
  • Fusion reactor materials
  • Energy conversion materials
  • Energy storage materials
  • Catalysis
  • Materials for nuclear detection
  • Quasicrystals
  • Sustainable materials for health and environment
  • Computational nanomaterials
  • High-throughput and combinatorial materials discovery
  • Multiscale and integrated modeling of materials

Education and Credentials

  • 2008 PhD Materials Science, Duke University
  • 2004 MS Physics, Florida State University
  • 2000 BS Telecommunication Engineering, Institut Teknologi Bandung, Indonesia

Affiliations and Professional Service

  • American Physical Society
  • Materials Research Society
  • The Minerals, Metals & Materials Society

PNNL Publications

2023

  • Chen N., S. Hu, W. Setyawan, P.V. Sushko, and S.N. Mathaudhu. 2023. "Defect Substructure Energy Landscape in Polycrystalline Al under Shear Deformation: Insights from Molecular Dynamics." Journal of Materials Research and Technology 22. PNNL-SA-174937. doi:10.1016/j.jmrt.2022.12.131
  • Haag J.V., J. Wang, K. Kruska, M.J. Olszta, C.H. Henager, D.J. Edwards, and W. Setyawan, et al. 2023. "Investigation of interfacial strength in nacre-mimicking tungsten heavy alloys for nuclear fusion applications." Scientific Reports 13, no. 1:Art. No. 575. PNNL-SA-176914. doi:10.1038/s41598-022-26574-4
  • Jiang W., L. Kovarik, K. Kruska, Y. Fu, Z. Hu, L. Shao, and W. Setyawan. 2023. "Behavior and properties of helium cavities in ductile-phase-toughened tungsten irradiated with He+ ions at an elevated temperature." Materialia 29. PNNL-SA-182610. doi:10.1016/j.mtla.2023.101789
  • Qian W., P.F. Zheng, N. Gao, W. Setyawan, P. Chen, X. Liu, and Y. Liu, et al. 2023. "Diffusion-assisted growth of periodic patterns on metal surfaces." Acta Materialia 248. PNNL-SA-182531. doi:10.1016/j.actamat.2023.118804
  • Setyawan W., and D.J. Senor. 2023. "Density functional theory study of formation and diffusion of hydrogen, deuterium, and tritium in Pd-V intermetallic compounds." Computational Materials Science 218. PNNL-SA-177604. doi:10.1016/j.commatsci.2022.111976
  • Setyawan W., D. Dasgupta, S. Blondel, G. Nandipati, K.D. Hammond, D. Maroudas, and B.D. Wirth. 2023. "Equation of State for He Bubbles in W and Model of He Bubble Growth and Bursting Near W{100} Surfaces Derived from Molecular Dynamics Simulations." Scientific Reports 13. PNNL-SA-183858. doi:10.1038/s41598-023-35803-3
  • Yu M.S., Z. Wang, F. Wang, W. Setyawan, X.H. Long, Y. Liu, and L. Dong, et al. 2023. "Coupled effect of Cr and Al on interactions between a prismatic interstitial dislocation loop and an edge dislocation line in Fe-Cr-Al alloy." Acta Materialia 245. PNNL-SA-174761. doi:10.1016/j.actamat.2022.118651

2022

  • Chen N., S. Hu, W. Setyawan, B. Gwalani, P.V. Sushko, and S. Mathaudhu. 2022. "Formation and Dissociation of Shear-induced High-energy Dislocations: Insight from Molecular Dynamics Simulations." Modelling and Simulation in Materials Science and Engineering 30, no. 2:Art. No. 025012. PNNL-SA-160865. doi:10.1088/1361-651X/ac44a5
  • Dai H., M.S. Yu, Y. Dong, W. Setyawan, N. Gao, and X. Wang. 2022. "Effect of Cr and Al on elastic constants of FeCrAl alloys investigated by molecular dynamics method." Metals 12, no. 4:Art. No. 558. PNNL-SA-170180. doi:10.3390/met12040558
  • Jiang W., D. Zhang, D. Li, J. Heo, Z. Wang, L. Zhang, and N.R. Overman, et al. 2022. "Behavior of helium cavities in ion-irradiated W-Ni-Fe ductile-phase toughened tungsten." Journal of Nuclear Materials 561. PNNL-SA-166763. doi:10.1016/j.jnucmat.2022.153565
  • Nandipati G., W. Setyawan, D.J. Senor, and A.M. Casella. 2022. Graph-theoretical KMC Framework for Calculating Effective Diffusivity in TPBAR Components: Effective Diffusivity of Tritium in a-Zr Grain Boundaries. PNNL-33518. Richland, WA: Pacific Northwest National Laboratory. Graph-theoretical KMC Framework for Calculating Effective Diffusivity in TPBAR Components: Effective Diffusivity of Tritium in a-Zr Grain Boundaries
  • Pitike K., H. Ke, D.J. Edwards, and W. Setyawan. 2022. "Helium interaction with solutes and impurities in neutron-irradiated nanostructured ferritic alloys: A first principles study." Journal of Nuclear Materials 566. PNNL-SA-169716. doi:10.1016/j.jnucmat.2022.153771

2021

  • Alam M., J. Wang, C.H. Henager, W. Setyawan, and G. Odette. 2021. "The effect of hot rolling on the strength and fracture toughness of 90W-7Ni3Fe tungsten heavy metal alloys." Materials Science and Engineering A. Structural Materials: Properties, Microstructure and Processing 824. PNNL-SA-164128. doi:10.1016/j.msea.2021.141738
  • El-Guebaly L., W. Setyawan, C.H. Henager, R.J. Kurtz, and G. Odette. 2021. "Neutron Activation and Radiation Damage Assessment for W-Ni-Fe Tungsten Heavy Alloys with Variable Ni Content." Nuclear Materials and Energy 29. PNNL-SA-164462. doi:10.1016/j.nme.2021.101092
  • Gilbert M., K. Arakawa, Z. Bergstrom, M.J. Caturla, S. Dudarev, F. Gao, and A.M. Goryaeva, et al. 2021. "Perspectives on multiscale modeling and experiments to accelerate materials development for fusion." Journal of Nuclear Materials 554. PNNL-SA-160683. doi:10.1016/j.jnucmat.2021.153113
  • Haag J., D.J. Edwards, C.H. Henager, W. Setyawan, J. Wang, and M. Murayama. 2021. "Characterization of Ductile Phase Toughening Mechanisms in a Hot-Rolled Tungsten Heavy Alloy." Acta Materialia 204. PNNL-SA-155373. doi:10.1016/j.actamat.2020.116523
  • Setyawan W., and D.J. Senor. 2021. "Influence of Hydrogen Isotopes on Vacancy Formation and Antisite Defect Diffusion in Palladium and Vanadium Metals." Computational Materials Science 197. PNNL-SA-160372. doi:10.1016/j.commatsci.2021.110641

2020

  • Hu S., W. Setyawan, B. Beeler, and D. Burkes. 2020. "Defect cluster and nonequilibrium gas bubble associated growth in irradiated UMo fuels - a cluster dynamics and phase field model." Journal of Nuclear Materials 542. PNNL-SA-149433. doi:10.1016/j.jnucmat.2020.152441
  • Nandipati G., W. Setyawan, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2020. "Effect of Confinement of SIA Cluster Diffusion by Impurities on Radiation Defect Accumulation due to 14MeV neutrons in Tungsten." Journal of Nuclear Materials 542. PNNL-SA-152087. doi:10.1016/j.jnucmat.2020.152402
  • Nguyen B., C.H. Henager, J. Wang, and W. Setyawan. 2020. "Tailoring Ductile-Phase Toughened Tungsten Hierarchical Microstructures for Plasma-Facing Materials." Journal of Nuclear Materials 540. PNNL-SA-152595. doi:10.1016/j.jnucmat.2020.152382
  • Pan C., L. Zhang, W. Jiang, W. Setyawan, L. Chen, Z. Li, and N. Liu, et al. 2020. "Grain size dependence of hardness in nanocrystalline silicon carbide." Journal of the European Ceramic Society 40, no. 13:4396-4402. PNNL-SA-151492. doi:10.1016/j.jeurceramsoc.2020.05.060
  • Pandey S., B.J. Demaske, O.A. Ejegbavwo, A.A. Berseneva, W. Setyawan, N. Shustova, and S.R. Phillpot. 2020. "Electronic Structures and Magnetism of Zr-, Th-, and U-based Metal-Organic Frameworks (MOFs) by Density Functional Theory." Computational Materials Science 184. PNNL-SA-152738. doi:10.1016/j.commatsci.2020.109903
  • Setyawan W. 2020. "Density Functional Theory Calculation of Helium Segregation and Decohesion Effect in W110/Ni111 Interphase Boundary." Journal of Applied Physics 128, no. 14:145101. PNNL-SA-152840. doi:10.1063/5.0011744

2019

  • Pandey S., Z. Jia, B.J. Demaske, O.A. Ejegbavwo, W. Setyawan, C.H. Henager, and N. Shustova, et al. 2019. "Sequestration of Radionuclides in Metal-Organic Frameworks from Density Functional Theory Calculations." Journal of Physical Chemistry C 123, no. 44:26842-26855. PNNL-SA-147007. doi:10.1021/acs.jpcc.9b08256
  • Setyawan W., D.J. Senor, and R. Devanathan. 2019. "Role of Interfaces in Damage Process of Irradiated Lithium Aluminate Nanocrystals." Journal of the American Ceramic Society 102, no. 4:1982-1993. PNNL-SA-131764. doi:10.1111/jace.16051

2018

  • Frolov T., W. Setyawan, R.J. Kurtz, J. Marian, A.R. Oganov, R. Rudd, and Q. Zhu. 2018. "Grain boundary phases in bcc metals." Nanoscale 10, no. 17:8253-8268. PNNL-SA-130828. doi:10.1039/C8NR00271A
  • Gao N., M. Cui, W. Setyawan, and R.J. Kurtz. 2018. "Loop-punching suppression induced by growth of helium bubble pair in tungsten." Journal of Applied Physics 124, no. 23:Article No. 235105. PNNL-SA-139616. doi:10.1063/1.5053138
  • Long X.H., D. Wang, W. Setyawan, P. Liu, N. Gao, R.J. Kurtz, and Z.G. Wang, et al. 2018. "Atomistic Simulation of Interstitial Dislocation Loop Evolution under Applied Stresses in BCC Iron." Physica Status Solidi. A: Applications and Materials Science 215, no. 1:Article No. 1700494. PNNL-SA-127921. doi:10.1002/pssa.201700494
  • Setyawan W., C.H. Henager, and S. Hu. 2018. "Nonlinear ultrasonic response of voids and Cu precipitates in body-centered cubic Fe." Journal of Applied Physics 124, no. 3:035104. PNNL-SA-132781. doi:10.1063/1.5029368
  • Setyawan W., M.W. Cooper, K.J. Roche, R.J. Kurtz, B.P. Uberuaga, D. Andersson, and B.D. Wirth. 2018. "Atomistic Model of Xenon Gas Bubble Re-solution Rate due to Thermal Spike in Uranium Oxide." Journal of Applied Physics 124, no. 7:Article No. 075107. PNNL-SA-135027. doi:10.1063/1.5042770
  • Setyawan W., N. Gao, and R.J. Kurtz. 2018. "A Tungsten-Rhenium Interatomic Potential for Point Defect Studies." Journal of Applied Physics 123, no. 20:Article No.: 205102. PNNL-SA-132893. doi:10.1063/1.5030113

2017

  • Dolgopolova E.A., O.A. Ejegbavwo, C.R. Martin, M.D. Smith, W. Setyawan, S.G. Karakalos, and C.H. Henager, et al. 2017. "Multifaceted Modularity: a Key for Stepwise Building of Hierarchical Complexity in Actinide Metal-Organic Frameworks." Journal of the American Chemical Society 139, no. 46:16852-16861. PNNL-SA-128941. doi:10.1021/jacs.7b09496
  • Dong L., W. Setyawan, Y. Li, R. Devanathan, and F. Gao. 2017. "Molecular Dynamics Simulation of Low-energy Recoil Events in Titanate Pyrochlores." RSC Advances 7, no. 56:35403-35410. PNNL-SA-125690. doi:10.1039/c7ra04699e
  • Dong L., Y. Li, R. Devanathan, W. Setyawan, and F. Gao. 2017. "Low Energy Ion-Solid Interactions and Chemistry Effects in a Series of Pyrochlores." Journal of the American Ceramic Society 100, no. 7:3132-3144. PNNL-SA-123171. doi:10.1111/jace.14836
  • Gao N., W. Setyawan, R.J. Kurtz, and Z. Wang. 2017. "Effects of applied strain on nanoscale self-interstitial cluster formation in BCC iron." Journal of Nuclear Materials 493. PNNL-SA-122899. doi:10.1016/j.jnucmat.2017.05.044
  • Gao N., W. Setyawan, S.H. Zhang, and Z. Wang. 2017. "Defect-induced change of temperature-dependent elastic constants in BCC iron." Journal of Nuclear Materials 490. PNNL-SA-122758. doi:10.1016/j.jnucmat.2017.04.005
  • Henager C.H., W. Setyawan, T.J. Roosendaal, N.R. Overman, B.A. Borlaug, E.L. Stevens, and K.B. Wagner, et al. 2017. "DUCTILE-PHASE TOUGHENED TUNGSTEN FOR PLASMA-FACING MATERIALS IN FUSION REACTORS." International Journal of Powder Metallurgy 53, no. 2:53-69. PNNL-SA-122073.
  • Hu S., W. Setyawan, V.V. Joshi, and C.A. Lavender. 2017. "Atomistic Simulations of Thermodynamic Properties of Xe Gas Bubbles in U10Mo Fuels." Journal of Nuclear Materials 490. PNNL-SA-121465. doi:10.1016/j.jnucmat.2017.04.016
  • Setyawan W., D.J. Senor, and R. Devanathan. 2017. "Insights on Amorphization of Lithium Aluminate from Atomistic Simulation." Journal of Physical Chemistry C 121, no. 14:7635-7642. PNNL-SA-122303. doi:10.1021/acs.jpcc.6b12562
  • Setyawan W., G. Nandipati, and R.J. Kurtz. 2017. "Ab Initio Study of Interstitial Cluster Interaction with Re, Os, and Ta in W." Journal of Nuclear Materials 484. PNNL-SA-117350. doi:10.1016/j.jnucmat.2016.11.002
  • Wang X., N. Gao, W. Setyawan, B. Xu, W. Liu, and Z. Wang. 2017. "Effect of irradiation on mechanical properties of symmetric grain boundaries investigated by atomic simulations." Journal of Nuclear Materials 491. PNNL-SA-123239. doi:10.1016/j.jnucmat.2017.04.051

2016

  • Hu S.Y., D. Burkes, C.A. Lavender, D.J. Senor, W. Setyawan, and Z. Xu. 2016. "Formation mechanism of gas bubble superlattice in UMo metal fuels: Phase-field modeling investigation." Journal of Nuclear Materials 479. PNNL-SA-112981. doi:10.1016/j.jnucmat.2016.07.012
  • Nandipati G., W. Setyawan, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2016. "OBJECT KINETIC MONTE CARLO SIMULATIONS OF RADIATION DAMAGE ACCUMULATION IN TUNGSTEN." In Fusion Materials Semiannual Progress Report for Period Ending June 30, 2016, DOE/ER-0313/60. 178-182. Oak Ridge:Oak Ridge National Laboratory. PNNL-SA-120255.
  • Setyawan W., G. Nandipati, and R.J. Kurtz. 2016. "DEVELOPMENT OF INTERATOMIC POTENTIALS IN TUNGSTEN-RHENIUM SYSTEMS." In Fusion Reactor Materials Semiannual Progress Report for the Period Ending June 30, 2016, DOE/ER-0313/60. 165-171. Oak Ridge:Oak Ridge National Laboratory. PNNL-SA-120031.
  • Setyawan W., G. Nandipati, and R.J. Kurtz. 2016. "INTERACTION OF INTERSTITIAL CLUSTERS WITH RHENIUM, OSMIUM, AND TANTALUM IN TUNGSTEN." In Fusion Reactor Materials Semiannual Progress Report for the Period Ending June 30, 2016, DOE/ER-0313/60. 183-187. Oak Ridge:Oak Ridge National Laboratory. PNNL-SA-120032.
  • Wang D., N. Gao, W. Setyawan, R.J. Kurtz, X. Gao, and W.H. He. 2016. "EFFECT OF STRAIN FIELD ON THRESHOLD DISPLACEMENT ENERGY OF TUNGSTEN STUDIED BY MOLECULAR DYNAMICS SIMULATION." In Fusion Materials Semiannual Progress Report for Period Ending December 31, 2015. 109-113. DOE/ER-0313/59. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-115787.
  • Wang D., N. Gao, W. Setyawan, R.J. Kurtz, Z.G. Wang, X. Gao, and W.H. He, et al. 2016. "Effect of strain field on threshold displacement energy of tungsten studied by molecular dynamics simulation." Chinese Physics Letters 33. PNNL-SA-114351. doi:10.1088/0256-307X/33/9/096102

2015

  • Nandipati G., W. Setyawan, H.L. Heinisch, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2015. "Displacement cascades and defect annealing in tungsten, Part II: Object kinetic Monte Carlo Simulation of Tungsten Cascade Aging." Journal of Nuclear Materials 462. PNNL-SA-102373. doi:10.1016/j.jnucmat.2014.09.067
  • Nandipati G., W. Setyawan, H.L. Heinisch, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2015. "Displacement cascades and defect annealing in tungsten, Part III: The sensitivity of cascade annealing in tungsten to the values of kinetic parameters." Journal of Nuclear Materials 462. PNNL-SA-104757. doi:10.1016/j.jnucmat.2015.01.059
  • Nandipati G., W. Setyawan, H.L. Heinisch, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2015. "OBJECT KINETIC MONTE CARLO SIMULATIONS OF RADIATION DAMAGE IN BULK TUNGSTEN." In Fusion Semiannual Progress Report for Period Ending June 30, 2015. 262-265. Oak Ridge, Tennessee:Oak Ridge National Lab. PNNL-SA-112369.
  • Nandipati G., W. Setyawan, H.L. Heinisch, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2015. "OBJECT KINETIC MONTE CARLO SIMULATIONS OF RADIATION DAMAGE IN TUNGSTEN SUBJECTED TO NEUTRON FLUX WITH PKA SPECTRUM CORRESPONDING TO THE HFIR." In Fusion Reactor Materials Semiannual Progress Report for the Period Ending December 31, 2015. 126-129. DOE/ER-0313/59. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-115642.
  • Nandipati G., W. Setyawan, H.L. Heinisch, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2015. "OBJECT KINETIC MONTE CARLO SIMULATIONS OF RADIATION DAMAGE IN TUNGSTEN." In Fusion Reactor Materials Program Semiannual Progress Report for the Period Ending December 31, 2014. 160-165. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-108117.
  • Setyawan W., A. Selby, N. Juslin, R.E. Stoller, B.D. Wirth, and R.J. Kurtz. 2015. "Cascade morphology transition in bcc metals." Journal of Physics: Condensed Matter 27, no. 22:Article No. 225402. PNNL-SA-101067. doi:10.1088/0953-8984/27/22/225402
  • Setyawan W., C.H. Henager, K.B. Wagner, T.J. Roosendaal, B.A. Borlaug, R.J. Kurtz, and G. Odette, et al. 2015. "RECENT PROGRESS OF CRACK BRIDGING MODELING OF DUCTILE-PHASE-TOUGHENED W-CU COMPOSITES." In Fusion Reactor Materials Program Semiannual Progress Report for the Period Ending December 31, 2014. 113-119. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-108116.
  • Setyawan W., G. Nandipati, and R.J. Kurtz. 2015. "STABILITY OF SMALL SELF-INTERSTITIAL CLUSTERS IN TUNGSTEN." In Fusion Reactor Materials Semiannual Progress Report for the Period Ending December 31, 2015. 130-136. DOE/ER-0313/59. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-115609.
  • Setyawan W., G. Nandipati, K.J. Roche, H.L. Heinisch, B.D. Wirth, and R.J. Kurtz. 2015. "Displacement cascades and defects annealing in tungsten, Part I: defect database from molecular dynamics simulations." Journal of Nuclear Materials 462. PNNL-SA-102307. doi:10.1016/j.jnucmat.2014.12.056
  • Setyawan W., G. Nandipati, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2015. "DISPLACEMENT CASCADE SIMULATION IN TUNGSTEN UP TO 200 KEV OF DAMAGE ENERGY AT 300, 1025, AND 2050 K." In Fusion semiannual Progress Report for the Period Ending June 30, 2015. 272-277. Oak Ridge, Tennessee:Oak Ridge National Lab. PNNL-SA-112368.
  • Setyawan W., G. Nandipati, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2015. "MOLECULAR DYNAMICS OF CASCADES OVERLAP IN TUNGSTEN WITH 20-KEV PRIMARY KNOCK-ON ATOMS." In Fusion Reactor Materials Semiannual Progress Report for the Period Ending December 31, 2014. 156-159. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-107572.
  • Setyawan W., G. Nandipati, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2015. "QUANTUM CALCULATIONS OF ENERGETICS OF RHENIUM CLUSTERS IN TUNGSTEN." In Fusion semiannual Progress Report for the Period Ending June 30, 2015. 266-271. Oak Ridge, Tennessee:Oak Ridge National Lab. PNNL-SA-112371.

2014

  • Gerboth M.D., W. Setyawan, and C.H. Henager. 2014. "Displacement Threshold Energy and Recovery in an Al-Ti Nanolayered System with Intrinsic Point Defect Partitioning." Computational Materials Science 85. PNNL-SA-96829. doi:10.1016/j.commatsci.2014.01.008
  • Henager C.H., R.J. Kurtz, T.J. Roosendaal, B.A. Borlaug, W. Setyawan, K.B. Wagner, and G. Odette, et al. 2014. "RECENT PROGRESS IN THE DEVELOPMENT OF DUCTILE-PHASE TOUGHENED TUNGSTEN FOR PLASMA-FACING MATERIALS." In Fusion Materials Semiannual Progress Report for the Period Ending June 30, 2014. 117-125. Oak Ridge, Tennessee:Oak Ridge National Lab. PNNL-SA-104749.
  • Hu S.Y., W. Setyawan, R.M. Van Ginhoven, W. Jiang, C.H. Henager, and R.J. Kurtz. 2014. "Thermodynamic and Kinetic Properties of Intrinsic Defects and Mg Transmutants in 3C-SiC Determined by Density Functional Theory." Journal of Nuclear Materials 448, no. 1-3:121-128. PNNL-SA-96204. doi:10.1016/j.jnucmat.2014.01.035
  • Hu S.Y., W. Setyawan, W. Jiang, C.H. Henager, and R.J. Kurtz. 2014. "FIRST-PRINCIPLES CALCULATIONS OF CHARGE STATES AND FORMATION ENERGIES OF Mg TRANSMUTANT IN 3C-SIC." In Fusion Reactor Materials Program Semiannual Progress Report for the Period Ending December 31, 2013. 149-153. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-101947.
  • Hu S.Y., W. Setyawan, W. Jiang, C.H. Henager, and R.J. Kurtz. 2014. "FIRST-PRINCIPLES CALCULATIONS OF CHARGE STATES AND FORMATION ENERGIES OF Mg, Al, and Be TRANSMUTANTS IN 3C-SiC." In Fusion Semiannual Progress Report for the Period Ending June 30, 2014. 258-261. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-104759.
  • Nandipati G., W. Setyawan, H.L. Heinisch, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2014. "IMPLEMENTATION OF FIRST-PASSAGE TIME APPROACH FOR OBJECT KINETIC MONTE CARLO SIMULATIONS OF IRRADIATION." In Fusion Materials Semiannual Progress Report for the Period Ending June 30, 2014. 213-216. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-104758.
  • Nandipati G., W. Setyawan, H.L. Heinisch, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2014. "OBJECT KINETIC MONTE CARLO SIMULATIONS OF CASCADE ANNEALING IN TUNGSTEN." In Fusion Materials Semiannual Progress Report for the Period Ending December 31, 2013. 161-166. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-101166.
  • Setyawan W., A. Selby, G. Nandipati, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2014. "INFLUENCE OF MASS ON DISPLACEMENT THRESHOLD." In Fusion Reactor Materials Program Semiannual Progress Report for the Period Ending June 30, 2014. 209-212. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-104595.
  • Setyawan W., and R.J. Kurtz. 2014. "Ab initio study of H, He, Li and Be impurity effect in tungsten S3{112} and S27{552} grain boundaries." Journal of Physics: Condensed Matter 26, no. 13:Article No. 135004. PNNL-SA-92638. doi:10.1088/0953-8984/26/13/135004
  • Setyawan W., G. Nandipati, K.J. Roche, H.L. Heinisch, R.J. Kurtz, and B.D. Wirth. 2014. "ANALYTICAL MODEL OF HOMOGENEOUS HELIUM TRAP-MUTATION EVOLUTION IN TUNGSTEN." In Fusion Materials Semiannual Progress Report for the Period Ending December 31, 2013. 154-160. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-101165.
  • Setyawan W., M.D. Gerboth, B. Yao, C.H. Henager, A. Devaraj, V.S. Vemuri, and S. Thevuthasan, et al. 2014. "Asymmetry of radiation damage properties in Al-Ti nanolayers." Journal of Nuclear Materials 445, no. 1-3:261-271. PNNL-SA-96969. doi:10.1016/j.jnucmat.2013.11.012

2013

  • Hu S.Y., W. Setyawan, R.M. Van Ginhoven, W. Jiang, C.H. Henager, and R.J. Kurtz. 2013. "FIRST-PRINCIPLES CALCULATIONS OF INTRINSIC DEFECTS AND Mg TRANSMUTANTS IN 3C-SiC." In Fusion Reactor Materials Semiannual Progress Report for the Period Ending June 20, 2013. DOE-ER-0313/54, edited by Peter J. Pappano. 189-190. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-98329.
  • Nandipati G., W. Setyawan, H.L. Heinisch, K.J. Roche, R.J. Kurtz, and B.D. Wirth. 2013. "OBJECT KINETIC MONTE CARLO SIMULATIONS OF MICROSTRUCTURE EVOLUTION." In Fusion Materials Semiannual Progress Report for the Period Ending June 30, 2013. 180-184. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-98115.
  • Setyawan W., and R.J. Kurtz. 2013. "EFFECTS OF B, C, N, O, P AND S IMPURITIES ON TUNGSTEN S27[110]{552} AND S3[110]{112} GRAIN BOUNDARIES." In Fusion Materials Semiannual Progress Report for the Period Ending December 31, 2012. 67-72. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-93924.
  • Setyawan W., G. Nandipati, K.J. Roche, H.L. Heinisch, R.J. Kurtz, and B.D. Wirth. 2013. "DISPLACEMENT CASCADE SIMULATION IN TUNGSTEN AT 1025 K." In Fusion Materials Semiannual Progress Report for the Period Ending June 30, 2013. 200-204. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-97273.
  • Setyawan W., G. Nandipati, K.J. Roche, H.L. Heinisch, R.J. Kurtz, and B.D. Wirth. 2013. "HELIUM EFFECTS ON DISPLACEMENT CASCADE IN TUNGSTEN." In Fusion Materials Semiannual Progress Report for the Period Ending June 30, 2013. 223-227. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-97272.
  • Wurster S., N. Baluc, M. Battabyal, T. Crosby, J. Du, C. Garcia-Rosales, and A. Hasegawa, et al. 2013. "Recent progress in R&D on tungsten alloys for divertor structural and plasma facing materials." Journal of Nuclear Materials 442, no. 1-3:S181-S189. PNNL-SA-83320. doi:10.1016/j.jnucmat.2013.02.074

2012

  • Setyawan W., and R.J. Kurtz. 2012. "AB INITIO STUDY OF GRAIN BOUNDARY PROPERTIES OF TUNGSTEN ALLOYS." In Fusion Reactor Materials Semiannual Progress Report for the Period Ending December 31, 2011. 59-63. Oak Ridge, Tennessee:Fusion Reactor Materials Program, US Department of Energy. PNNL-SA-85573.
  • Setyawan W., and R.J. Kurtz. 2012. "Effects of Transition Metals on the Grain Boundary Cohesion in Tungsten." Scripta Materialia 66, no. 8:558-561. PNNL-SA-83321. doi:10.1016/j.scriptamat.2012.01.002
  • Setyawan W., and R.J. Kurtz. 2012. "GRAIN BOUNDARY STRENGTHENING PROPERTIES OF TUNGSTEN ALLOYS." In Fusion Reactor Materials Program Semiannual Progress Report for Period Ending June 30, 2012. 82-88. Oak Ridge, Tennessee:Fusion Reactor Materials Program. PNNL-SA-89842.
  • Yang K., W. Setyawan, S. Wang, M.B. Nardelli, and S. Curtarolo. 2012. "A search model for topological insulators with high-throughput robustness descriptors." Nature Materials 11, no. 7:614-619. PNNL-SA-84249. doi:10.1038/nmat3332

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