Details of structure transformations in pure uranium and U-Mo alloys: insights from classical atomistic simulation

[1]  Yi-Xian Wang,et al.  Lattice dynamics and elastic properties of α-U at high-temperature and high-pressure by machine learning potential simulations , 2022, Journal of Nuclear Materials.

[2]  Qiutong Li,et al.  Origin of Local Structures of U-Co Melts: A First-Principles Study , 2022, Frontiers in Materials.

[3]  K. Migdal,et al.  Cold and hot uranium in DFT calculations: Investigation by the GTH pseudopotential, PAW, and APW + lo methods , 2021 .

[4]  S. Starikov,et al.  Optimized interatomic potential for atomistic simulation of Zr-Nb alloy , 2021 .

[5]  Lin H. Yang,et al.  Mechanical and Thermal Properties for Uranium and U–6Nb Alloy from First-Principles Theory , 2021, Applied Sciences.

[6]  Yuhao Wang,et al.  Determination of Thermal Expansion, Defect Formation Energy, and Defect-Induced Strain of α-U Via ab Initio Molecular Dynamics , 2021, Frontiers in Materials.

[7]  B. Beeler,et al.  Evaluation of the anisotropic grain boundaries and surfaces of α-U via molecular dynamics , 2021 .

[8]  G. Park,et al.  An atomistic study of defect energetics and diffusion with respect to composition and temperature in γU and γU-Mo alloys , 2021 .

[9]  Yongfeng Zhang,et al.  Ab initio molecular dynamics investigation of point defects in γ-U , 2020, Journal of Nuclear Materials.

[10]  J. Bouchet,et al.  Tuneable correlated disorder in alloys , 2020, 2009.03226.

[11]  L. Kolotova,et al.  Structure and Phase Transition Features of Monoclinic and Tetragonal Phases in U–Mo Alloys , 2020, Crystals.

[12]  J. Bouchet,et al.  Thermodynamic stabilization of γ−U−Mo alloys: Effect of Mo content and temperature , 2020 .

[13]  A. Wu,et al.  Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory , 2020, Applied Sciences.

[14]  D. Minakov,et al.  Effect of the spin-orbit interaction on thermodynamic properties of liquid uranium , 2020, 2005.05468.

[15]  A. Shapeev,et al.  Elinvar effect in β-Ti simulated by on-the-fly trained moment tensor potential , 2020, New Journal of Physics.

[16]  B. G. del Rio,et al.  First principles study of liquid uranium at temperatures up to 2050 K , 2020, Journal of physics. Condensed matter : an Institute of Physics journal.

[17]  Grisell Díaz Leines,et al.  Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior , 2020 .

[18]  A. Oganov,et al.  Phase diagram of uranium from ab initio calculations and machine learning , 2019, Physical Review B.

[19]  H. Küppers.  Thermal expansion , 2019, Science and Mathematics for Engineering.

[20]  Y. Idell,et al.  Phonon dispersion of Mo-stabilized γ-U measured using inelastic x-ray scattering. , 2019, Physical review. B.

[21]  S. Starikov,et al.  Comparison of Different Methods of Atomistic Simulation To Calculate the Temperature of Phase Transition Using the Example of Zirconium , 2019, Journal of Experimental and Theoretical Physics.

[22]  E. Garlea,et al.  Temperature dependent elastic properties of γ-phase U - 8 wt% Mo , 2018 .

[23]  A. Kuksin,et al.  Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties , 2018 .

[24]  X. Ju,et al.  First-Principles Study of Properties of Alpha Uranium Crystal and Seven Alpha Uranium Surfaces , 2017 .

[25]  Z. You,et al.  Mechanical, electronic and thermodynamic properties of hexagonal and orthorhombic U2Mo: A first-principle calculation , 2017 .

[26]  Y. Sohn,et al.  Mechanical properties examined by nanoindentation for selected phases relevant to the development of monolithic uranium-molybdenum metallic fuels , 2017 .

[27]  J. Bouchet,et al.  High-temperature and high-pressure phase transitions in uranium , 2017 .

[28]  W. Setyawan,et al.  Formation mechanism of gas bubble superlattice in UMo metal fuels: Phase-field modeling investigation , 2016 .

[29]  S. Sinnott,et al.  Lattice expansion by intrinsic defects in uranium by molecular dynamics simulation , 2016 .

[30]  I. Tanaka,et al.  First principles phonon calculations in materials science , 2015, 1506.08498.

[31]  Sergey Starikov,et al.  Investigation of point defects diffusion in bcc uranium and U–Mo alloys , 2015 .

[32]  J. Roth,et al.  Classical interaction potentials for diverse materials from ab initio data: a review of potfit , 2014, 1411.5934.

[33]  Xin Wang,et al.  First-principles study of ground-state properties of U2Mo. , 2014, Physical chemistry chemical physics : PCCP.

[34]  M. I. Pascuet,et al.  On the accurate description of uranium metallic phases: a MEAM interatomic potential approach , 2014 .

[35]  P. Soderlind.  First-principles phase stability, bonding, and electronic structure of actinide metals , 2016, 1608.07203.

[36]  H. O. Mosca,et al.  Ab initio calculation of mechanical and thermal properties of U2Mo intermetallic , 2013 .

[37]  A. M. Yacout,et al.  A ternary EAM interatomic potential for U–Mo alloys with xenon , 2013 .

[38]  M. Baskes,et al.  First principles calculations of the structure and elastic constants of α, β and γ uranium , 2013 .

[39]  T. Scott,et al.  Characterization of cubic γ-phase uranium molybdenum alloys synthesized by ultrafast cooling , 2012 .

[40]  Tzu-Ray Shan,et al.  Classical interatomic potential for orthorhombic uranium , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

[41]  T. Björkman,et al.  High-temperature phonon stabilization of γ -uranium from relativistic first-principles theory , 2012 .

[42]  M. Baskes,et al.  Atomistic properties of γ uranium , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

[43]  V. Stegailov,et al.  Interatomic potential for uranium in a wide range of pressures and temperatures , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

[44]  Ling Ti Kong,et al.  Phonon dispersion measured directly from molecular dynamics simulations , 2011, Comput. Phys. Commun..

[45]  P. Turchi,et al.  Density-functional study of U-Mo and U-Zr alloys , 2011 .

[46]  P. Châtel,et al.  Uranium at high pressure from first principles , 2011, 1105.4275.

[47]  V. P. Sinha,et al.  Phase transformation of metastable cubic γ-phase in U-Mo alloys , 2010 .

[48]  H. S. Liu,et al.  Thermodynamic assessment of the U–Mo–Al system , 2010 .

[49]  Shelly X. Li,et al.  Fate of Noble Metals during the Pyroprocessing of Spent Nuclear Fuel , 2009 .

[50]  Colin Denniston,et al.  Implementation of Green's function molecular dynamics: An extension to LAMMPS , 2009, Comput. Phys. Commun..

[51]  Douglas E. Burkes,et al.  Mechanical Properties of DU-xMo Alloys with x = 7 to 12 Weight Percent , 2009 .

[52]  C. Taylor.  Evaluation of first-principles techniques for obtaining materials parameters ofα-uranium and the (001)α-uranium surface , 2008 .

[53]  M I Katsnelson,et al.  Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory. , 2008, Physical review letters.

[54]  R. Hixson,et al.  Equations of state and phase transformation of depleted uranium DU-238 by high pressure-temperature diffraction studies , 2007 .

[55]  G. Rubiolo,et al.  The role of multisite interactions in the formation energy of bcc γ(U,Mo) disordered phase , 2007 .

[56]  Michael J. Mehl,et al.  Phase stability in the Fe–Ni system: Investigation by first-principles calculations and atomistic simulations , 2005 .

[57]  P. Söderlind.  First-principles elastic and structural properties of uranium metal , 2002 .

[58]  B. Fultz,et al.  Large harmonic softening of the phonon density of states of uranium. , 2001, Physical review letters.

[59]  Per Söderlind,et al.  Theory of the crystal structures of cerium and the light actinides , 1998 .

[60]  H. Cynn,et al.  Phase diagram of uranium at high pressures and temperatures , 1998 .

[61]  J. B. Adams,et al.  Interatomic Potentials from First-Principles Calculations: The Force-Matching Method , 1993, cond-mat/9306054.

[62]  G. Lander,et al.  The solid-state properties of uranium A historical perspective and review , 1994 .

[63]  Dmitriev,et al.  Theory of reconstructive transformations in actinide elements: Packing of nonspherical atoms and macroscopic symmetries. , 1993, Physical review. B, Condensed matter.

[64]  M. Yousuf,et al.  Electrical resistivity and phase-transition behaviour of uranium under pressure and temperature , 1993 .

[65]  G. Lander,et al.  Observation of a charge-density wave in. cap alpha. -U at low temperature , 1980 .

[66]  Yoichi Takahashi,et al.  Heat capacity of metallic uranium and thorium from 80 to 1000 k , 1980 .

[67]  Henrik Smith,et al.  Lattice dynamics of a-uranium , 1979 .

[68]  H. Einspahr,et al.  The structure of -uranium , 1971 .

[69]  H. Yakel.  Crystal structures of transition phases formed in U/16.60 at% Nb/5.64 at% Zr alloys , 1969 .

[70]  D. Chung,et al.  The Elastic Anisotropy of Crystals , 1967 .

[71]  B. Hudson,et al.  On the techniques for observing fission gas bubbles in uranium , 1965 .

[72]  S. J. Rothman,et al.  DIFFUSION IN GAMMA URANIUM , 1964 .

[73]  A. Jayaraman,et al.  Phase transformations in uranium at high pressures , 1963 .

[74]  C. S. Barrett,et al.  Crystal Structure Variations in Alpha Uranium at Low Temperatures , 1963 .

[75]  Y. Adda,et al.  Abaissement des coefficients d'autodiffusion de l'uranium en phase γ par des additions de molybdene, de zirconium ou de niobium , 1962 .

[76]  K. Tangri,et al.  METASTABLE PHASES IN THE URANIUM-MOLYBDENUM SYSTEM AND THEIR ORIGIN , 1961 .

[77]  L. T. Lloyd.  THERMAL EXPANSION OF ALPHA-URANIUM SINGLE CRYSTALS , 1961 .

[78]  V. Kalashnikov,et al.  Uranium-molybdenum alloys in reactor construction , 1959 .

[79]  H. J. Mcskimin,et al.  Adiabatic Elastic Moduli of Single Crystal Alpha‐Uranium , 1958 .

[80]  J. Thewlis.  Structures of Uranium , 1951, Nature.