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RESEARCH PAPER · Computational Materials Science · 2016

An efficient ab-initio quasiharmonic approach for the thermodynamics of solids

Liang‐Feng Huang, Xue‐Zeng Lu, Emrys Tennessen, James M. Rondinelli

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An efficient ab-initio quasiharmonic approach for the thermodynamics of solidsOriginalA New Superhard Phase and Physical Properties of ZrB3 from First-Principles Calculations27High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation69Tunable Negative Thermal Expansion in Layered Perovskites from Quasi-Two-Dimensional Vibrations46Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles32First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure8Thermodynamics of the Flexible Metal–Organic Framework Material MIL-53(Cr) From First-Principles47Improved Electrochemical Phase Diagrams from Theory and Experiment: The Ni–Water System and Its Complex Compounds300Investigation of thermodynamic stability, mechanical and electronic properties of superhard tetragonal B 4 CO 4 compound: Ab initio calculations14Structural, mechanical, electronic and thermal properties of the newly predicted NB2 from ab initio calculations13Density functional study of the thermodynamic properties and phase diagram of the magnesium hydride14Stable MoSi 2 nanofilms with controllable and high metallicity7Reproducibility of vibrational free energy by different methods32Structural Diversity from Anion Order in Heteroanionic Materials53Anharmonic phonon effects on linear thermal expansion of trigonal bismuth selenide and antimony telluride crystals11Elastic properties of Mn-rich α intermetallic phase in engineering aluminum alloys: An ab initio study8Structure Dependent Phase Stability and Thermal Expansion of Ruddlesden–Popper Strontium Titanates25Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry270Thermal Gradient Approach for the Quasi-harmonic Approximation and Its Application to Improved Treatment of Anisotropic Expansion23qha: A Python package for quasiharmonic free energy calculation for multi-configuration systems40First-principles study of thermal expansion and thermomechanics of group-V monolayers: blue phosphorene, arsenene, and antimonene21Modeling Corrosion with First-Principles Electrochemical Phase Diagrams68Large thermal anisotropy in monoclinic niobium trisulfide: a thermal expansion tensor study2Anisotropic thermal expansion and thermodynamic properties of monolayer β -Te35Reliable electrochemical phase diagrams of magnetic transition metals and related compounds from high-throughput ab initio calculations56AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids9AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids16Anisotropy in elasticity and physical properties of Ti2B under high pressure5Adding Anisotropy to the Standard Quasi-Harmonic Approximation Still Fails in Several Ways to Capture Organic Crystal Thermodynamics24Contrasting Oxygen Reduction Reactions on Zero- and One-Dimensional Defects of MoS2 for Versatile Applications32Equation of state of hexagonal-close-packed rhenium in the terapascal regime17Theory of thermal expansion: Quasi-harmonic approximation and corrections from quasi-particle renormalization47Violation of the T −1 Relationship in the Lattice Thermal Conductivity of Mg 3 Sb 2 with Locally Asymmetric Vibrations47Exploring the structural, mechanical, thermodynamic, and electronic properties of (Ni0.66, Zn0.33)3Sn4 ternary intermetallic compounds by the first-principles study0Stable zigzag edges of transition-metal dichalcogenides with high catalytic activity for oxygen reduction21Uniaxial negative thermal expansion and band renormalization in monolayer Td−MoTe2 at low temperature17Ultralow thermal conductivity and negative thermal expansion of CuSCN44Calculation of Mode Grüneisen Parameters Made Simple33High‐Throughput Analysis of Materials for Chemical Looping Processes30Temperature-dependent band gaps in several semiconductors: from the role of electron–phonon renormalization46Subtle metastability of the layered magnetic topological insulator MnBi2Te4 from weak interactions19Negative thermal expansion in the Ruddlesden-Popper calcium titanates18Effect of hydrostatic compression on physical properties of Li2TmSi3 (Tm = Ir, Pt, Rh, Os) with ground-state optical features8High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics21Temperature-dependent elastic properties of high entropy ceramic (ZrTaNbTi)C from self-consistent quasi-harmonic approximation7A comprehensive experimental and first-principles study on magnesium-vanadium oxides25A Fast and Robust Method for Predicting the Phase Stability of Refractory Complex Concentrated Alloys Using Pairwise Mixing Enthalpy24The generalized quasiharmonic approximation via space group irreducible derivatives18Stability, metallicity, and magnetism in niobium silicide nanofilms6Interplay between Oxygen Octahedral Rotation and Deformation in the Acentric ARTiO4 Series toward Negative Thermal Expansion19A Hill Equation for Solid Specific Heat Capacity Calculation1Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization14Anisotropic thermal expansion of silicon monolayer in biphenylene network4Stability and Strength of Monolayer Polymeric C6089Delocalized Bi-tetrahedral cluster induced ultralow lattice thermal conductivity in Bi3Ir3O1110Evaluating the harmonic approximation for the prediction of thermodynamic formation properties of solids8Anomalous and non-monotonic strain dependent thermal conductivity of typical negative thermal expansion material ScF321Full optimization of quasiharmonic free energy with an anharmonic lattice model: Application to thermal expansion and pyroelectricity of wurtzite GaN and ZnO34Density functional theory modeling of critical properties of perovskite oxides for water splitting applications20Effect of Octahedral Connectivity on the Negative Thermal Expansion of SrZrS36Low lattice thermal conductivity of two-dimensional monolayers of BxN (x = 2, 3, and 5) induced by complex bonding networks: A comparative study with h-BN29Optimized hybrid improper ferroelectricity of (Ca1-Nd )3Ti2O7 ceramics based on soft doping effects7Elemental partitioning and corrosion resistance of Ni–Cr alloys revealed by accurate ab-initio thermodynamic and electrochemical calculations27Thermal Properties of the Element and Binary Oxides toward Negative Thermal Expansion: A First-Principles Lattice-Dynamics Study10A Critical Assessment on Calculating Vibrational Spectra in Nanostructured Materials19Theoretical investigation on solid solution effect in dilute Zr alloys: Insight into mechanical and thermal properties6Anisotropic thermal expansion and themomechanic properties of α-phase group-VA monolayers4High-Entropy Engineering in Thermoelectric Materials: A Review27Environmental Stability of Actinide Oxides Mapped by Integrated and Accurate First-Principles Calculations2Ab initio elasticity at finite temperature and stress in ferroelectrics3Pressure-Dependent Thermal and Mechanical Behaviour of a Molecular Crystal of Bromine2Collective nature of phonon energies beyond harmonic oscillators7Monolayer C 60 networks: a first-principles perspective12Probing Intrinsic Elastic Properties of Multilayer Graphene – a New Mechanical Constant0Unifying the atomistic trends for early-stage evolution of TiN surfaces in atmospheric and aqueous environments15Tunable Negative Thermal Expansion in Layered Perovskite Ba3Zr2S73Negative thermal expansion properties of strongly anharmonic ScF3: A first-principles calculation2Efficient first-principles approach to Gibbs free energy with thermal expansion5Influence of ordering behaviors on thermodynamic and mechanical properties of FCC_CoNiV multi-principal element alloys3Review: beyond the surface—exploring the complexities of 2D materials with density functional theory9Heat capacity estimation of complex materials for energy technologies11Negative and Positive Anisotropic Thermal Expansion in 2D Fullerene Networks10A DFT study on cubic NaInBr3 perovskite: insights into structural stability, electronic behavior, and optical performance2Synergistic electronic structure and lattice dynamics mechanisms for hydrogen diffusion in nickel oxide1Lattice Anharmonicity and Grüneisen Parameter Estimation Using X-Ray Diffraction2Physically Interpretable Force Constants Based on Spherical Tensor Expansion: Efficient Parameter Reduction for Low-Symmetry Systems0Temperature effect on screening thermoelectric interface materials in SnTe-based devices2Predictive Modeling of Paracetamol Polymorphs: Linking Basis Set and Hamiltonian Effects to an Optimized Quasi-Harmonic Lattice Dynamics Workflow0Understanding pressure-induced phase transitions of boron nitride system by machine-learning driven atomistic simulations0Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry105

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  1. A New Superhard Phase and Physical Properties of ZrB3 from First-Principles Calculations

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  2. High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

    Computational Materials Science · 2016-09-05

    Pinku Nath, José J. Plata, Demet Usanmaz, Rabih Al Rahal Al Orabi, Marco Fornari, Marco Buongiorno Nardelli, Cormac Toher, Stefano Curtarolo

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  3. Tunable Negative Thermal Expansion in Layered Perovskites from Quasi-Two-Dimensional Vibrations

    Physical Review Letters · 2016-09-07

    Liang‐Feng Huang, Xue‐Zeng Lu, James M. Rondinelli

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  4. Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles

    Physical review. B./Physical review. B · 2016-11-16

    Nenian Charles, James M. Rondinelli

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  5. First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure

    AIP Advances · 2016-12-01

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  6. Thermodynamics of the Flexible Metal–Organic Framework Material MIL-53(Cr) From First-Principles

    The Journal of Physical Chemistry C · 2017-02-06

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  7. Improved Electrochemical Phase Diagrams from Theory and Experiment: The Ni–Water System and Its Complex Compounds

    The Journal of Physical Chemistry C · 2017-04-18

    Liang‐Feng Huang, M.J. Hutchison, Raymond J. Santucci, John R. Scully, James M. Rondinelli

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  8. Investigation of thermodynamic stability, mechanical and electronic properties of superhard tetragonal B 4 CO 4 compound: Ab initio calculations

    Computational Condensed Matter · 2017-05-29

    M. Nuruzzaman, Md. Ashraful Alam, M.A.H. Shah, Fahmida Parvin, M.A.K. Zilani

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  9. Structural, mechanical, electronic and thermal properties of the newly predicted NB2 from ab initio calculations

    Chinese Journal of Physics · 2017-09-13

    Md. Ashraful Alam, M. Nuruzzaman, M.A.H. Shah, Fahmida Parvin, M.A.K. Zilani

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  10. Density functional study of the thermodynamic properties and phase diagram of the magnesium hydride

    Calphad · 2017-11-09

    H. Al-Matrouk, Viorel Chihaia, Valentin D. Alexiev

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  11. Stable MoSi 2 nanofilms with controllable and high metallicity

    Physical Review Materials · 2017-11-20

    Liang‐Feng Huang, James M. Rondinelli

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  12. Reproducibility of vibrational free energy by different methods

    Computational Materials Science · 2018-03-31

    Pavel Yu. Korotaev, M. P. Belov, Alexey V. Yanilkin

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  13. Structural Diversity from Anion Order in Heteroanionic Materials

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  14. Anharmonic phonon effects on linear thermal expansion of trigonal bismuth selenide and antimony telluride crystals

    Computational Materials Science · 2018-05-25

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  15. Elastic properties of Mn-rich α intermetallic phase in engineering aluminum alloys: An ab initio study

    Journal of Applied Physics · 2018-08-24

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  16. Structure Dependent Phase Stability and Thermal Expansion of Ruddlesden–Popper Strontium Titanates

    Chemistry of Materials · 2018-09-26

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  17. Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry

    Nature Communications · 2018-10-03

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  18. Thermal Gradient Approach for the Quasi-harmonic Approximation and Its Application to Improved Treatment of Anisotropic Expansion

    Journal of Chemical Theory and Computation · 2018-10-03

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  19. qha: A Python package for quasiharmonic free energy calculation for multi-configuration systems

    Computer Physics Communications · 2018-11-16

    Tian Qin, Qi Zhang, Renata M. M. Wentzcovitch, Koichiro Umemoto

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  20. First-principles study of thermal expansion and thermomechanics of group-V monolayers: blue phosphorene, arsenene, and antimonene

    Journal of Physics Condensed Matter · 2018-11-26

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  21. Modeling Corrosion with First-Principles Electrochemical Phase Diagrams

    Annual Review of Materials Research · 2019-03-18

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  22. Large thermal anisotropy in monoclinic niobium trisulfide: a thermal expansion tensor study

    Journal of Physics Condensed Matter · 2019-03-27

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  23. Anisotropic thermal expansion and thermodynamic properties of monolayer β -Te

    Physical review. B./Physical review. B · 2019-05-20

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  24. Reliable electrochemical phase diagrams of magnetic transition metals and related compounds from high-throughput ab initio calculations

    npj Materials Degradation · 2019-06-21

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  25. AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

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  26. AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

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  27. Anisotropy in elasticity and physical properties of Ti2B under high pressure

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  28. Adding Anisotropy to the Standard Quasi-Harmonic Approximation Still Fails in Several Ways to Capture Organic Crystal Thermodynamics

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  29. Contrasting Oxygen Reduction Reactions on Zero- and One-Dimensional Defects of MoS2 for Versatile Applications

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  30. Equation of state of hexagonal-close-packed rhenium in the terapascal regime

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  31. Theory of thermal expansion: Quasi-harmonic approximation and corrections from quasi-particle renormalization

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  32. Violation of the T −1 Relationship in the Lattice Thermal Conductivity of Mg 3 Sb 2 with Locally Asymmetric Vibrations

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  33. Exploring the structural, mechanical, thermodynamic, and electronic properties of (Ni0.66, Zn0.33)3Sn4 ternary intermetallic compounds by the first-principles study

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  34. Stable zigzag edges of transition-metal dichalcogenides with high catalytic activity for oxygen reduction

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  35. Uniaxial negative thermal expansion and band renormalization in monolayer Td−MoTe2 at low temperature

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  37. Calculation of Mode Grüneisen Parameters Made Simple

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  39. Temperature-dependent band gaps in several semiconductors: from the role of electron–phonon renormalization

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  40. Subtle metastability of the layered magnetic topological insulator MnBi2Te4 from weak interactions

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  41. Negative thermal expansion in the Ruddlesden-Popper calcium titanates

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  42. Effect of hydrostatic compression on physical properties of Li2TmSi3 (Tm = Ir, Pt, Rh, Os) with ground-state optical features

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  43. High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics

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  44. Temperature-dependent elastic properties of high entropy ceramic (ZrTaNbTi)C from self-consistent quasi-harmonic approximation

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  45. A comprehensive experimental and first-principles study on magnesium-vanadium oxides

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  46. A Fast and Robust Method for Predicting the Phase Stability of Refractory Complex Concentrated Alloys Using Pairwise Mixing Enthalpy

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  47. The generalized quasiharmonic approximation via space group irreducible derivatives

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  48. Stability, metallicity, and magnetism in niobium silicide nanofilms

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  49. Interplay between Oxygen Octahedral Rotation and Deformation in the Acentric ARTiO4 Series toward Negative Thermal Expansion

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  50. A Hill Equation for Solid Specific Heat Capacity Calculation

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