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Topic Published Submitted
Multiscale modeling 18 0
Phase-field modeling 2 3
Atomistic modeling 16 2
Ab initio calculations 0 1
Others 3 0
Total (Google Scholar) 39 6

Multiscale modeling

Several significant advancements in the concurrent atomistic-continuum (CAC) method have been made: (i) new types of finite elements are developed which yields a more accurate stacking fault energies and core structure in coarse-grained atomistic descriptions of dislocations [2], (ii) zero temperature, quasistatic CAC approaches are formulated to enable the constrained multiscale optimization for a sequence of non-equilibrium dislocation configurations in metals [2], (iii) mesh refinement schemes for both dynamic fracture and curved dislocation migration are implemented [5], (iv) the CAC method is extended to body-centered cubic systems [15], and (v) the code efficiency is improved using parallelized object-oriented programming in a parallel code [11] and a CAC simulation environment named PyCAC [12].

CAC simulations are performed to study multiple plasticity problems in a variety of metals, including compression of nano/submicro-pillars in W [14] and Au [15], fast moving dislocations in Cu [3], screw dislocation cross-slip in Ni [8], edge dislocation bowing out from a row of collinear obstacles in Al [6], dislocation multiplication from Frank-Read sources in Cu, Ni, and Al [7], dislocation-void interactions in Ni [1], dislocation-obstacle interactions in Al [18], dislocation-stacking fault interactions in Ni, Al, and Ag [10], and sequential slip transfer of curved dislocations across a Σ3{111} coherent twin boundary and a Σ11{113} symmetric tilt grain boundary in Cu, Al, and Ni [4,9].

Recent progresses in CAC [13], as well as in applications of general multiscale modeling to dislocation, heat conduction [16], and nanoindentation/scratching [17], are summarized.

Publications

  1. Shuozhi Xu, David L. McDowell, Irene J. Beyerlein, Sequential obstacle interactions with dislocations in a planar array, Acta Mater. 174 (2019) 160--172 [PDF]
  2. Saeed Zare Chavoshi, Shuozhi Xu, Nanoindentation/scratching at finite temperatures: Insights from atomistic-based modelling, Prog. Mater. Sci. 100 (2019) 1--20 [PDF]
  3. Shuozhi Xu, Xiang Chen, Modeling dislocations and heat conduction in crystalline materials: atomistic/continuum coupling approaches, Int. Mater. Rev. (in press) [PDF] [Invited]
  4. Shuozhi Xu, Marat I. Latypov, Yanqing Su, Concurrent atomistic-continuum simulations of uniaxial compression of gold nano/submicropillars, Philos. Mag. Lett. 98 (2018) 173--182 [PDF]
  5. Shuozhi Xu, Modelling plastic deformation of nano/submicron-sized tungsten pillars under compression: A coarse-grained atomistic approach, Int. J. Multiscale Comput. Eng. 16 (2018) 367--376 [PDF]
  6. Shuozhi Xu, Ji Rigelesaiyin, Liming Xiong, Youping Chen, David L. McDowell, Generalized continua concepts in coarse-graining atomistic simulations, in Generalized Models and Non-Classical Approaches in Complex Materials 2 (ed: Holm Altenbach, Joël Pouget, Martine Rousseau, Bernard Collet, Thomas Michelitsch), Springer, Cham, 2018, pp 237--260 [PDF]
  7. Shuozhi Xu, Thomas G. Payne, Hao Chen, Yongchao Liu, Liming Xiong, Youping Chen, David L. McDowell, PyCAC: The concurrent atomistic-continuum simulation environment, J. Mater. Res. 33 (2018) 857--871 [PDF]
  8. Hao Chen, Shuozhi Xu, Weixuan Li, Ji Rigelesaiyin, Thanh Phan, Liming Xiong, A spatial decomposition parallel algorithm for a concurrent atomistic-continuum simulator and its preliminary applications, Comput. Mater. Sci. 144 (2018) 1--10 [PDF]
  9. Shuozhi Xu, Liming Xiong, Youping Chen, David L. McDowell, Validation of the concurrent atomistic-continuum method on screw dislocation/stacking fault interactions, Crystals 7 (2017) 120 [PDF]
  10. Shuozhi Xu, Liming Xiong, Youping Chen, David L. McDowell, Comparing EAM potentials to model slip transfer of sequential mixed character dislocations across two symmetric tilt grain boundaries in Ni, JOM 69 (2017) 814--821 [PDF]
  11. Shuozhi Xu, Liming Xiong, Youping Chen, David L. McDowell, Shear stress- and line length-dependent screw dislocation cross-slip in FCC Ni, Acta Mater. 122 (2017) 412--419 [PDF]
  12. Shuozhi Xu, Liming Xiong, Youping Chen, David L. McDowell, An analysis of key characteristics of the Frank-Read source process in FCC metals, J. Mech. Phys. Solids 96 (2016) 460--476 [PDF]
  13. Shuozhi Xu, Liming Xiong, Youping Chen, David L. McDowell, Edge dislocations bowing out from a row of collinear obstacles in Al, Scr. Mater. 123 (2016) 135--139 [PDF]
  14. Shuozhi Xu, Liming Xiong, Qian Deng, David L. McDowell, Mesh refinement schemes for the concurrent atomistic-continuum method, Int. J. Solids Struct. 90 (2016) 144--152 [PDF]
  15. Shuozhi Xu, Liming Xiong, Youping Chen, David L. McDowell, Sequential slip transfer of mixed-character dislocations across Σ3 coherent twin boundary in FCC metals: A concurrent atomistic-continuum study, npj Comput. Mater. 2 (2016) 15016 [PDF] [Front Page]
  16. Liming Xiong, Ji Rigelesaiyin, Xiang Chen, Shuozhi Xu, David L. McDowell, Youping Chen, Coarse-grained elastodynamics of fast moving dislocations, Acta Mater. 104 (2016) 143--155 [PDF]
  17. Shuozhi Xu, Rui Che, Liming Xiong, Youping Chen, David L. McDowell, A quasistatic implementation of the concurrent atomistic-continuum method for FCC crystals, Int. J. Plast. 72 (2015) 91--126 [PDF]
  18. Liming Xiong, Shuozhi Xu, David L. McDowell, Youping Chen, Concurrent atomistic–continuum simulations of dislocation-void interactions in fcc crystals, Int. J. Plast. 65 (2015) 33--42 [PDF]

Collaborators

Phase-field modeling

Phase-field-based methods are employed to study the static dislocation cores in Ag [5], Al [1,2,4], Au [1,5], Cu [5], Ir [5], Ni [5], Pd [5], Pt [5], Rh [5], and equal-molar CoNiRu multi-principal element alloys [3].

Publication

  1. Shuozhi Xu, Yanqing Su, Irene J. Beyerlein, Modeling dislocations with arbitrary character angle in face-centered cubic transition metals using the phase-field dislocation dynamics method with full anisotropic elasticity, Mech. Mater. (under review)
  2. Shuozhi Xu, Jaber R. Mianroodi, Abigail Hunter, Bob Svendsen, Irene J. Beyerlein, Comparative atomistic and continuum modeling of the disregistry and Peierls stress for dissociated edge and screw dislocations in Al, Int. J. Plast. (under review)
  3. Yanqing Su, Shuozhi Xu, Irene J. Beyerlein, Ab initio-informed phase-field modeling of static dislocation core structures in equal-molar CoNiRu multi-principal element alloys, Modelling Simul. Mater. Sci. Eng. (under review)
  4. Shuozhi Xu, Lauren Smith, Jaber R. Mianroodi, Abigail Hunter, Bob Svendsen, Irene J. Beyerlein, A comparison of different continuum approaches in modeling mixed-type dislocations in Al, Modelling Simul. Mater. Sci. Eng. (accepted)
  5. Shuozhi Xu, Jaber R. Mianroodi, Abigail Hunter, Irene J. Beyerlein, Bob Svendsen, Phase-field-based calculations of the disregistry fields of static extended dislocations in FCC metals, Philos. Mag. 99 (2019) 1400--1428 [PDF]

Collaborators

Atomistic modeling

In the context of nanovoid, atomistic simulations are used to study 2D nanovoid growth [5,7] and coalescence [1] in Cu, 2D nanovoid growth in Fe [6] and Mg [12], 3D nanovoid growth [2] and atomic collision cascades on void evolution [3] in V.

In the context of nanopillar/tube, atomistic simulations are used to study deformation of single crystalline nanowires [10] and nanotubes [17], twinned [8] and nanotwinned nanopillars [13], as well as nanotwinned nanotubes [11] in W.

Besides, atomistic simulations are used to study dislocation nucleation from grain boundaries in V [14], nanometric cutting [4] and melting point [9] of Si, uniaxial deformation [15] and nanoindentation [16] of 3C-SiC, as well as dislocation walls in Cu thin films [18].

Publications

  1. Jun Xu, Shuozhi Xu, Irene J. Beyerlein, Atomistic simulations of dipole tilt walls in thin films, Thin Solid Films (under review)
  2. Travis Trusty, Shuozhi Xu, Irene J. Beyerlein, Atomistic simulations of tungsten nanotubes under uniform tensile loading, J. Appl. Phys. (under review)
  3. Saeed Zare Chavoshi, Shuozhi Xu, Twinning effects in the single/nanocrystalline cubic silicon carbide subjected to nanoindentation loading, Materialia 3 (2018) 304--325 [PDF]
  4. Saeed Zare Chavoshi, Shuozhi Xu, Tension-compression asymmetry in plasticity of nanotwinned 3C-SiC nanocrystals, J. Appl. Phys. 124 (2018) 095103 [PDF]
  5. Shuozhi Xu, Yanqing Su, Dislocation nucleation from symmetric tilt grain boundaries in body-centered cubic vanadium, Phys. Lett. A 382 (2018) 1185--1189 [PDF]
  6. Shuozhi Xu, Saeed Zare Chavoshi, Yanqing Su, Deformation mechanisms in nanotwinned tungsten nanopillars: Effects of coherent twin boundary spacing, Phys. Status Solidi RRL 12 (2018) 1700399 [PDF]
  7. Shuozhi Xu, Yanqing Su, Saeed Zare Chavoshi, Deformation of periodic nanovoid structures in Mg single crystals, Mater. Res. Express 5 (2018) 016523 [PDF]
  8. Shuozhi Xu, Saeed Zare Chavoshi, Uniaxial deformation of nanotwinned nanotubes in body-centered cubic tungsten, Curr. Appl. Phys. 18 (2018) 114--121 [PDF]
  9. Shuozhi Xu, Yanqing Su, Dengke Chen, Longlei Li, An atomistic study of the deformation behavior of tungsten nanowires, Appl. Phys. A 123 (2017) 788 [PDF]
  10. Saeed Zare Chavoshi, Shuozhi Xu, Saurav Goel, Addressing the discrepancy of finding equilibrium melting point of silicon using MD simulations, Proc. R. Soc. A 473 (2017) 20170084 [PDF]
  11. Shuozhi Xu, Jacob K. Startt, Thomas G. Payne, Chaitanya S. Deo, David L. McDowell, Size-dependent plastic deformation of twinned nanopillars in body-centered cubic tungsten, J. Appl. Phys. 121 (2017) 175101 [PDF]
  12. Shuozhi Xu, Yanqing Su, Dengke Chen, Longlei Li, Plastic deformation of Cu single crystals containing an elliptic cylindrical void, Mater. Lett. 193 (2017) 283--287 [PDF]
  13. Shuozhi Xu, Yanqing Su, Nanovoid growth in BCC α-Fe: Influences of initial void geometry, Modelling Simul. Mater. Sci. Eng. 24 (2016) 085015 [PDF]
  14. Yanqing Su, Shuozhi Xu, On the role of initial void geometry in plastic deformation of metallic thin films: A molecular dynamics study, Mater. Sci. Eng. A 678 (2016) 153--164 [PDF]
  15. Saeed Zare Chavoshi, Shuozhi Xu, Xichun Luo, Dislocation-mediated plasticity in silicon during nanometric cutting: A molecular dynamics simulation study, Mater. Sci. Semicond. Process. 51 (2016) 60--70 [PDF]
  16. S.Z. Xu, Z.M. Hao, Y.Q. Su, W.J. Hu, Y. Yu, Q. Wan, Atomic collision cascades on void evolution in vanadium, Radiat. Eff. Def. Solids 167 (2012) 12--25 [PDF]
  17. S.Z. Xu, Z.M. Hao, Y.Q. Su, Y. Yu, Q. Wan, W.J. Hu, An analysis on nanovoid growth in body-centered cubic single crystalline vanadium, Comput. Mater. Sci. 50 (2011) 2411--2421 [PDF]
  18. SZ Xu, ZM Hao, Q Wan, A molecular dynamics study of void interaction in copper, IOP Conf. Ser.: Mater. Sci. Eng. 10 (2010) 012175 [PDF]

Collaborators

Ab initio calculations

Density functional theory (DFT) calculations are conducted for generalized stacking fault energy surfaces of eight FCC transition metals including Ag, Au, Cu, Ir, Ni, Pd, Pt, and Rh [1].

Publications

  1. Yanqing Su, Shuozhi Xu, Irene J. Beyerlein, Density functional theory calculations of generalized stacking fault energy surfaces for eight face-centered cubic transition metals, J. Appl. Phys. (under review)

Collaborator

Others

Recent experimental progresses in high temperature nanoindentation [1] and nanoscratching [2] are summarized. Mesoscale modeling methods for metallic alloys are reviewed [3].

Publications

  1. Irene J. Beyerlein, Shuozhi Xu, Javier LLorca, Jaafar A. El-Awady, Jaber R. Mianroodi, Bob Svendsen, Alloy design for mechanical properties: Conquering the length scales, MRS Bull. 44 (2019) 257--265 [PDF]
  2. Saeed Zare Chavoshi, Shuozhi Xu, A review on micro- and nanoscratching/tribology at high temperatures: Instrumentation and experimentation, J. Mater. Eng. Perform. 27 (2018) 3844--3858 [PDF] [Editor's Choice]
  3. Saeed Zare Chavoshi, Shuozhi Xu, Temperature-dependent nanoindentation response of materials, MRS Comm. 8 (2018) 15--28 [PDF]

Collaborator