High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials
暂无分享,去创建一个
[1] A. Ruban,et al. Ab initio surface free energies of tungsten with full account of thermal excitations , 2022, Physical Review B.
[2] Jonathan P. Mailoa,et al. E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials , 2021, Nature Communications.
[3] A. Shapeev,et al. Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe , 2020, npj Computational Materials.
[4] P. Srinivasan,et al. Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic ab initio study aided by machine learning potentials , 2022 .
[5] P. Korzhavyi,et al. First-principles modeling of solute effects on thermal properties of nickel alloys , 2021 .
[6] Zi-kui Liu,et al. DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations , 2021, Calphad.
[7] Cas van der Oord,et al. Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon , 2021, npj Computational Materials.
[8] Jonas A. Finkler,et al. A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer , 2020, Nature Communications.
[9] Alexander V. Shapeev,et al. The MLIP package: moment tensor potentials with MPI and active learning , 2020, Mach. Learn. Sci. Technol..
[10] D. Passerone,et al. Anharmonic effects on the dynamics of solid aluminium from ab initio simulations , 2020, Journal of physics. Condensed matter : an Institute of Physics journal.
[11] M. Ceriotti,et al. Finite-temperature materials modeling from the quantum nuclei to the hot electron regime , 2020, 2011.03874.
[12] Y. Ikeda,et al. Frontiers in atomistic simulations of high entropy alloys , 2020, Journal of Applied Physics.
[13] K. An,et al. Temperature dependence of elastic and plastic deformation behavior of a refractory high-entropy alloy , 2020, Science Advances.
[14] Aliaksandr V. Yakutovich,et al. Materials Cloud, a platform for open computational science , 2020, Scientific Data.
[15] I. Abrikosov,et al. Temperature dependence of the Kohn anomaly in bcc Nb from first-principles self-consistent phonon calculations , 2020 .
[16] J. Behler,et al. A Performance and Cost Assessment of Machine Learning Interatomic Potentials. , 2019, The journal of physical chemistry. A.
[17] C. Davies,et al. FeO Content of Earth’s Liquid Core , 2019, Physical Review X.
[18] Edgar Dutra Zanotto,et al. Understanding Glass through Differential Scanning Calorimetry. , 2019, Chemical reviews.
[19] Claudia Draxl,et al. The NOMAD laboratory: from data sharing to artificial intelligence , 2019, Journal of Physics: Materials.
[20] Y. Ikeda,et al. Ab initio vibrational free energies including anharmonicity for multicomponent alloys , 2019, npj Computational Materials.
[21] Fredrik Eriksson,et al. The Hiphive Package for the Extraction of High‐Order Force Constants by Machine Learning , 2018, Advanced Theory and Simulations.
[22] A. Ruban,et al. Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni , 2018, Physical Review B.
[23] Conrad W. Rosenbrock,et al. General machine-learning surrogate models for materials prediction , 2018, 1809.09203.
[24] C. Dellago,et al. Melting Si: Beyond Density Functional Theory. , 2018, Physical review letters.
[25] Roger C. Reed,et al. Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni , 2018, Physical Review B.
[26] B. Grabowski,et al. Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study. , 2018, Physical review letters.
[27] Blazej Grabowski,et al. Efficient approach to compute melting properties fully from ab initio with application to Cu , 2017 .
[28] Y. Ikeda,et al. Phonon broadening in high entropy alloys , 2017, npj Computational Materials.
[29] J. Arblaster. The Thermodynamic Properties of Niobium , 2017 .
[30] B. Grabowski,et al. Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy , 2017, Scientific Reports.
[31] Fritz Körmann,et al. Accurate electronic free energies of the 3 d ,4 d , and 5 d transition metals at high temperatures , 2017 .
[32] Stefano Curtarolo,et al. How the Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids , 2017, 1703.02309.
[33] Ankit K. Gupta,et al. Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al3Sc , 2017, 1701.06999.
[34] S. Crockett,et al. Multiphase aluminum equations of state via density functional theory , 2016 .
[35] C. Tasan,et al. From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys , 2016 .
[36] Alexander V. Shapeev,et al. Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials , 2015, Multiscale Model. Simul..
[37] Muratahan Aykol,et al. The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies , 2015 .
[38] D. Minakov,et al. Melting curves of metals with excited electrons in the quasiharmonic approximation , 2015 .
[39] Blazej Grabowski,et al. Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC , 2015 .
[40] I. Tanaka,et al. First principles phonon calculations in materials science , 2015, 1506.08498.
[41] C. Tasan,et al. Origin of shear induced β to ω transition in Ti–Nb-based alloys , 2015 .
[42] B. Grabowski,et al. Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au , 2015 .
[43] B. Grabowski,et al. Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation. , 2015, Physical review letters.
[44] Adrienn Ruzsinszky,et al. Strongly Constrained and Appropriately Normed Semilocal Density Functional. , 2015, Physical review letters.
[45] Cormac Toher,et al. Charting the complete elastic properties of inorganic crystalline compounds , 2015, Scientific Data.
[46] S. Stankus,et al. Density and Thermal Expansion of High Purity Nickel over the Temperature Range from 150 K to 2030 K , 2015, International Journal of Thermophysics.
[47] S. Stankus,et al. Density and Thermal Expansion of High Purity Nickel over the Temperature Range from 150 K to 2030 K , 2015 .
[48] R. Arróyave,et al. Ab-initio calculations of the elastic and finite-temperature thermodynamic properties of niobium- and magnesium hydrides , 2014 .
[49] X. Feaugas,et al. Contribution of the entropy on the thermodynamic equilibrium of vacancies in nickel. , 2014, The Journal of chemical physics.
[50] B. Grabowski,et al. Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies , 2014 .
[51] Zi-kui Liu,et al. Thermodynamic and mechanical properties of lanthanum–magnesium phases from density functional theory , 2012 .
[52] Blazej Grabowski,et al. Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca , 2011 .
[53] Fujio Izumi,et al. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data , 2011 .
[54] R. Arróyave,et al. Finite-temperature elasticity of fcc Al: Atomistic simulations and ultrasonic measurements , 2011 .
[55] B. Grabowski,et al. Formation energies of point defects at finite temperatures , 2011 .
[56] A. Dick,et al. Role of spin quantization in determining the thermodynamic properties of magnetic transition metals , 2011 .
[57] S. I. Simak,et al. Lattice dynamics of anharmonic solids from first principles , 2011, 1103.5590.
[58] S. Narasimhan,et al. Harmonic and anharmonic properties of Fe and Ni: Thermal expansion, exchange-correlation errors, and magnetism , 2010 .
[59] M. Sluiter,et al. Origin of predominance of cementite among iron carbides in steel at elevated temperature. , 2010, Physical review letters.
[60] Christophe Chipot,et al. Good practices in free-energy calculations. , 2010, The journal of physical chemistry. B.
[61] Blazej Grabowski,et al. Ab initio up to the melting point: Anharmonicity and vacancies in aluminum , 2009 .
[62] M I Katsnelson,et al. Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory. , 2008, Physical review letters.
[63] G. Scuseria,et al. Restoring the density-gradient expansion for exchange in solids and surfaces. , 2007, Physical review letters.
[64] Blazej Grabowski,et al. Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends , 2007 .
[65] Yaozhuang Nie,et al. Ab initio thermodynamics of the hcp metals Mg, Ti, and Zr , 2007 .
[66] B. Johansson,et al. Temperature-induced longitudinal spin fluctuations in Fe and Ni , 2007 .
[67] Artur F Izmaylov,et al. Influence of the exchange screening parameter on the performance of screened hybrid functionals. , 2006, The Journal of chemical physics.
[68] G. D. Price,et al. Ab initio thermodynamics and phase diagram of solid magnesium: a comparison of the LDA and GGA. , 2006, The Journal of chemical physics.
[69] A. Einstein. Die Plancksche Theorie der Strahlung und die Theorie der spezifischen Wärme [AdP 22, 180 (1907)] , 2005 .
[70] W. A. Oates,et al. Phase diagram calculation: past, present and future , 2004 .
[71] Y. Ma,et al. Elastic constants of face-centered cubic and L12 Ni-Si alloys: Composition and temperature dependence , 2003 .
[72] Lidunka Vočadlo,et al. Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core , 2003, Nature.
[73] Wilfred F. van Gunsteren,et al. Computation of free energy , 2002 .
[74] Lidunka Vočadlo,et al. Ab initio melting curve of the fcc phase of aluminum , 2002 .
[75] G. Ceder,et al. The effect of lattice vibrations on substitutional alloy thermodynamics , 2001, cond-mat/0106490.
[76] R. Reeber,et al. The perfect crystal, thermal vacancies and the thermal expansion coefficient of aluminium , 2000 .
[77] B. Johansson,et al. Origin of the Invar effect in iron–nickel alloys , 1999, Nature.
[78] G. Kresse,et al. From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .
[79] Robert R. Reeber,et al. The role of defects on thermophysical properties : thermal expansion of V, Nb, Ta, Mo and W , 1998 .
[80] M. Gillan,et al. First-order phase transitions by first-principles free-energy calculations: the melting of Al , 1998 .
[81] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[82] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[83] G. Kresse,et al. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .
[84] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[85] B. Hennion,et al. Lattice dynamics and self-diffusion in niobium at elevated temperatures , 1994 .
[86] Steve Plimpton,et al. Fast parallel algorithms for short-range molecular dynamics , 1993 .
[87] A. Dinsdale. SGTE data for pure elements , 1991 .
[88] Paxton,et al. High-precision sampling for Brillouin-zone integration in metals. , 1989, Physical review. B, Condensed matter.
[89] H. G. Petersen,et al. Error estimates on averages of correlated data , 1989 .
[90] Janak,et al. Calculated thermal properties of metals. , 1988, Physical review. B, Condensed matter.
[91] Hoover,et al. Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.
[92] Y. Chuang,et al. Magnetic contributions to the thermodynamic functions of pure Ni, Co, and Fe , 1985 .
[93] M. Peter,et al. Elastic constants in Nb-Mo alloys from zero temperature to the melting point: experiment and theory , 1981 .
[94] J. L. Olsen,et al. Phonon States of Elements. Electron States and Fermi Surfaces of Alloys , 1981 .
[95] B. Alder,et al. THE GROUND STATE OF THE ELECTRON GAS BY A STOCHASTIC METHOD , 2010 .
[96] T. Schneider,et al. Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions , 1978 .
[97] Y. S. Touloukian. Thermal Expansion: Metallic Elements and Alloys , 1975 .
[98] Larry Kaufman,et al. Computer calculation of phase diagrams with special reference to refractory metals , 1970 .
[99] J. Bell,et al. Experiment and Theory , 1968 .
[100] N. Mermin. Thermal Properties of the Inhomogeneous Electron Gas , 1965 .
[101] C. W. Garland,et al. Elastic Constants of Magnesium from 4.2°K to 300°K , 1957 .
[102] R. Zwanzig. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases , 1954 .
[103] J. Buchanan. On the Compressibility of Solids , 1904, Proceedings of the Royal Society of London.