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RESEARCH PAPER · Physical review. B./Physical review. B · 2017

Lattice thermal conductivity of TixZryHf1−x−yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes

Simen N. H. Eliassen, Ankita Katre, Georg K. H. Madsen, Clas Persson, Ole Martin Løvvik, Kristian Berland

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Lattice thermal conductivity of TixZryHf1−x−yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modesOriginalExperimental Study on Thermal Conductivity and Hardness of Cu and Ni Nanoparticle Packed Bed for Thermoelectric Application15How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids141Improved thermoelectric properties of TiNiSn through enhancing strain field fluctuation9Thermal expansion induced reduction of lattice thermal conductivity in light crystals15The role of grain boundary scattering in reducing the thermal conductivity of polycrystalline XNiSn (X = Hf, Zr, Ti) half-Heusler alloys82Effect of hierarchically distributed nano-to microscale skutterudite inclusions on the lattice thermal conductivity of TiNiSn-based half-Heusler alloys6Impact of Ni content on the thermoelectric properties of half-Heusler TiNiSn136Grain-by-Grain Compositional Variations and Interstitial Metals─A New Route toward Achieving High Performance in Half-Heusler Thermoelectrics50Band structure and thermoelectric properties of half-Heusler semiconductors from many-body perturbation theory57Impact of Interstitial Ni on the Thermoelectric Properties of the Half-Heusler TiNiSn49A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: A first principle study64Precise Determination of the Temperature Gradients in Laser-irradiated Ultrathin Magnetic Layers for the Analysis of Thermal Spin Current5Using the Callaway Model to Deduce Relevant Phonon Scattering Processes: The Importance of Phonon Dispersion23Investigation of Electronic, Magnetic, Thermodynamic, and Thermoelectric Properties of Half-Metallic XLiSn (X = Ce, Nd) Alloys16Enhancing the thermoelectric properties of TiNiSn by transition metals co-doped on the Ti-site of Ti0.5TMI0.25TMII0.25NiSn: A first-principles study4Reduced lattice thermal conductivity of Ti-site substituted transition metals Ti1-XTMXNiSn: A quasi-harmonic Debye model study11Tuning phonon transport spectrum for better thermoelectric materials56Thermoelectric properties of heavy fermion CeRhIn 5 using density functional theory combined with semiclassical Boltzmann theory8Thermoelectric transport trends in group 4 half-Heusler alloys22Enhanced thermoelectric power factor of half-Heusler solid solution Sc1-xTmxNiSb prepared by high-pressure high-temperature sintering method35Physical, electronic and thermoelectric properties of [001] surfaces of TiCoSb half-Heusler compound5Investigation of high figure of merit in semiconductor XHfGe (X = Ni and Pd) half-Heusler alloys: Ab-initio study23Predicting the elastic, phonon and thermodynamic properties of cubic HfNiX (X = Ge and Sn) Half Heulser alloys: a DFT study26Thermoelectric transport trends in group 4 half-Heusler alloys28Lattice dynamics and thermodynamic investigation of MNiSn (M = Hf, Ti and Zr) Half-Heusler compounds: Density functional theory approach12Thermal, electronic and thermoelectric properties of TiNiSn and TiCoSb based quaternary half Heusler alloys obtained from ab initio calculations27Thermoelectric transport properties of (Ti 1−c Al c )NiSn half-Heusler alloy17Impact of Nanoscale Roughness on Heat Transport across the Solid–Solid Interface56Intrinsic point defects in half-Heusler AuMnSn11Unveiling the phonon scattering mechanisms in half-Heusler thermoelectric compounds103Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors79Coexistence of multiple phases in the half-Heusler materials Co(Ti,Zr)(Sn,Sb)7First-principles electronic structure, phonon properties, lattice thermal conductivity and prediction of figure of merit of FeVSb half-Heusler19Structural, electronic, magnetic and thermoelectric properties of inverse Heusler alloys Ti2CoSi, Mn2CoAl and Cr2ZnSi by employing Ab initio calculations29Phonon phase stability, structural, mechanical, electronic, and thermoelectric properties of two new semiconducting quaternary Heusler alloys CoCuZrZ (Z = Ge and Sn)27First-principles calculation of lattice thermal conductivity and thermoelectric figure of merit in ferromagnetic half-Heusler alloy CoMnSb41Phonon Bridge Effect in Superlattices of Thermoelectric TiNiSn/HfNiSn With Controlled Interface Intermixing6Thermoelectric Transport Properties of n-Type Sb-doped (Hf,Zr,Ti)NiSn Half-Heusler Alloys Prepared by Temperature-Regulated Melt Spinning and Spark Plasma Sintering18Uncertainty quantification in first-principles predictions of phonon properties and lattice thermal conductivity7Vanadium effect on the electronic and thermoelectric properties of ScPtBi compound3Screening of thermoelectric silicides with atomistic transport calculations7Tailoring nanostructured NbCoSn-based thermoelectric materials via crystallization of an amorphous precursor37Probing local distortion around structural defects in half-Heusler thermoelectric NiZrSn alloy22Advances in half-Heusler alloys for thermoelectric power generation274Ca 4 Sb 2 O and Ca 4 Bi 2 O: two promising mixed-anion thermoelectrics44Recent developments in half-Heusler thermoelectric materials14Thermodynamic phase diagram stability, electronic and thermoelectric properties of the half-Heusler KMgP [111] films4Thermodynamic, mechanical stabilities and thermoelectric behavior of the XVSi (X = Co, Rh) half-Heuslers3First-principles study of electronic structure and thermoelectric properties of p-type XIrSb(X = Ti, Zr and Hf) half-Heusler compounds25Thermal properties of TiNiSn and VFeSb half-Heusler thermoelectrics from synchrotron x-ray powder diffraction14Electronic structure and thermal conductivity of zirconium carbide with hafnium additions16Machine learning based prediction of lattice thermal conductivity for half-Heusler compounds using atomic information46Optical phonon mode assisted thermal conductivity in p-type ZrIrSb half-Heusler alloy: a combined experimental and computational study21Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level9Local Crystal Structure Analysis of Half-Heusler-Type Thermoelectric Materials by X-ray Absorption Fine Structure Method0Study of structural, electronic and magnetic properties of Ti doped Co2FeGe Heusler alloy: Co2Fe1−x Ti x Ge (x = 0, 0.5, and 0.75)3Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis35Inspecting the electronic structure and thermoelectric power factor of novel p-type half-Heuslers87First-principles investigations of the electronic, magnetic and thermoelectric properties of VTiRhZ (Z= Al, Ga, In) Quaternary Heusler alloys31Alloying Effect on the Lattice Thermal Conductivity of Mnisn Half-Heusler Alloys16Attaining Low Lattice Thermal Conductivity in Half-Heusler Sublattice Solid Solutions: Which Substitution Site Is Most Effective?8Investigation on structural, electronic and magnetic properties of Co2FeGe Heusler alloy: Experiment and theory27Mapping Thermoelectric Transport in a Multicomponent Alloy Space15d-Orbital-Driven Low Lattice Thermal Conductivity in TiRhBi: A Root for Potential Thermoelectric and Microelectronic Performance20Augmented thermoelectric performance of LiCaX (X = As, Sb) Half Heusler compounds via carrier concentration optimization21Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt)10Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles Calculations17Investigation of the electronic structure, mechanical, and thermoelectric properties of novel semiconductor compounds: XYTe (X = Ti/Sc; Y = Fe/Co)9Elastic, anisotropic, lattice dynamics and electronic properties of XNiM and XNi2M (X = Ti, Zr, Hf; M = Sn, Ge, Si): DFT comparison study17Enhanced thermoelectric properties of NbCoSn half-Heuslers through in-situ nanocrystallization of amorphous precursors during the consolidation process16The first-principles examination of the structural, electronic, elastic, phonon, and thermoelectric properties of Cubic LiXN (X = Be, Mg, Zn)5Reduced lattice thermal conductivity through tailoring of the crystallization behavior of NbCoSn by V addition11Theoretical Study of Lattice Thermal Conductivity of NbFeM (M = Sb, Bi) for Potential Thermoelectric Performance5Machine-Learning-Based Thermal Conductivity Prediction for Additively Manufactured Alloys22Elucidating the ball-milling-induced crystallization mechanism of amorphous NbCo1.1Sn via atomic-scale compositional analysis4Effect of Heat Treatment Temperature on the Crystallization Behavior and Microstructural Evolution of Amorphous NbCo 1.1 Sn9Effect of Atomic Mass Contrast on Lattice Thermal Conductivity: A Case Study for Alkali Halides and Alkaline-Earth Chalcogenides16Theoretical Investigations of the Structural, Dynamical, Electronic, Magnetic, and Thermoelectric Properties of CoMRhSi (M = Cr, Mn) Quaternary Heusler Alloys9First-principles study on the lattice dynamics, electronic, mechanical, and thermoelectric properties of half-heusler compounds TiXSn (X = Ni, Pd, Pt)15Review on thermal transport and lattice dynamics of high-entropy alloys containing Ni20Elastic anisotropy, mechanical, lattice dynamics, and electronic properties of MPdZ (M = Hf, Zr, Ti; Z = Sn, Ge, Si). DFT study8Lattice Dynamics and Thermal Properties of TixZr1-xNiSn Half-Heusler Alloys15First principle study of the optoelectronic, and thermoelectric properties of novel direct band gap ternary chalcogenides6Stability and thermoelectric performance of binary chalcogenides: A first-principles perspective6Realization of half-metallic ferromagnetism and physical Property analysis in double perovskites A2FeHfO6(A=Mg, Ca, Ba, Ra) and A2FeZrO6(A =Mg, Ca, Ba): A first-principles study7Ab initio study of the vanadium-based half Heusler alloys VRh Z ( Z = Ge , Si , Sn ) as potential thermoelectric materials2First-principles study on half-Heusler semiconductor LiSiB compound0Exceptional thermoelectric properties in Na 2 TlSb enabled by quasi-one-dimensional band structure0Anomalous phonon transport and high thermoelectric performance in half-Heusler NdNiZ (Z = P, As, Sb)1Comprehensive Investigation of Structural, Mechanical, Electronic, Phonon, Thermal, and Optical Properties of CrSnX (X = Pd, Pt) Half-Heusler Alloys: An Ab Initio Study0Nanoscale Tailoring of Bulk High Entropy Alloys for Structural and Functional Applications1Accurate modeling of disorder in lattice thermal conductivity of NbFeSb1− x Bi x half-Heusler alloys: Site-specific substitution vs virtual crystal approximation0Physical trends and design principles in aliovalent double half-Heusler thermoelectrics from high-throughput computational screening0

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