Uneisen Parameter Research Articles

Hybridization-driven strong anharmonicity in Yb-filled skutterudites

A high-pressure study of the structural and thermal transport properties is carried out on one of the most efficient filled skutterudites, ${\mathrm{Yb}}_{0.3}{\mathrm{Co}}_{4}{\mathrm{Sb}}_{12}$, to understand the relatively low thermal conductivity behavior in this family. By combining x-ray diffraction and Raman scattering measurements, we detect a phase transition at around 12.4 GPa. The mode Gr\"uneisen parameters of the observed phonon modes are obtained from the determined bulk modulus and the phonon frequency shifts with pressure. The strong anharmonicity in this material is demonstrated by the obtained large average Gr\"uneisen parameter. We also find the depressed group velocity within the low-frequency range, the flat guest mode avoided crossing with the acoustic-phonon mode, and the significant contribution of optical phonons. The hybridization of the guest atom and host lattice and the related enhanced anharmonicity are suggested to account for the low lattice thermal conductivity in the studied system. These findings provide new insight into how phonon-phonon interactions lower lattice thermal conductivity in this important thermoelectric family.

Intrinsic Ultralow Lattice Thermal Conductivity in the Full-Heusler Compound Ba2AgSb

Full-Heusler thermoelectric materials have intrinsically low lattice thermal conductivity. Our first-principles calculations show that ${\mathrm{Ba}}_{2}\mathrm{Ag}\mathrm{Sb}$ is a semiconductor with an indirect band gap of 0.49 eV. The electronic band degeneracy and pockets near the Fermi level facilitate electron transport. The short phonon relaxation time, small group velocity (1.89 km ${\mathrm{s}}^{\ensuremath{-}1}$), and large phonon scattering space reflect the intense phonon-phonon scattering. The large Gr\"uneisen parameter (1.44) accounts for the strong phonon anharmonicity, thus the low lattice thermal conductivity of $0.5\phantom{\rule{0.1em}{0ex}}\mathrm{W}\phantom{\rule{0.1em}{0ex}}{\mathrm{m}}^{\ensuremath{-}1}\phantom{\rule{0.1em}{0ex}}{\mathrm{K}}^{\ensuremath{-}1}$ at 800 K. The isotropic figure of merit with a maximum value of 4.7 at 750 K is comparable to that of reported materials. The distribution of phonon momentum uncovers the important role of $\mathrm{Ag}$ in resisting thermal transport. The analysis of symmetry-based phonon-phonon scattering routes reveals the significance of symmetry on phonon scattering. The crystal structure of ${\mathrm{Ba}}_{2}\mathrm{Ag}\mathrm{Sb}$ can be used to regulate chemical elements to build high-performance thermoelectric materials. Our calculations provide an effective way to design thermoelectric materials, stimulating the study of full-Heusler materials.

Hugoniot equation-of-state and structure of laser-shocked polyimide C22H10N2O5

The Hugoniot equation-of-state, Gr\"uneisen parameter, and structure of laser-shocked polyimide were measured. The polyimide Hugoniots were measured in the pressure range 80--600 GPa and found to be consistent with the extrapolation of previously reported data below 60 GPa. The structural measurements of polyimide shock compressed to pressures of 28--163 GPa were performed using the in situ x-ray diffraction technique, and the results show that the melting pressure of polyimide along its Hugoniot is below 32(\ifmmode\pm\else\textpm\fi{}3) GPa, indicating that the discontinuous volume change of the polyimide Hugoniot at \ensuremath{\sim}26 GPa observed in previous gas-gun experiments denotes the onset of melting. The consistency of the melting pressure between the previous gas-gun results and the present laser experiments suggests that the shock-melting process of polyimide is independent of the duration of the compression, revealing its rapid melting kinetics.

Neutron diffraction and linear Grüneisen parameter studies of magnetism in NdFe2Ga8

We study the magnetism in ${\mathrm{NdFe}}_{2}{\mathrm{Ga}}_{8}$ by the neutron-diffraction and temperature-modulated linear Gr\"uneisen parameter measurements. Previous thermodynamical measurements have demonstrated that there are two magnetic transitions at 10 and 14.5 K, respectively. Neutron-diffraction measurements confirm that the lower one is an antiferromagnetic (AFM) transition with a commensurate magnetic structure. Both the commensurate and the incommensurate (IC) magnetic peaks are found below the higher transition but their intensities only gradually increase with decreasing temperature. Below 10 K, the commensurate peak intensity increases quickly with decreasing temperature, signaling the AFM transition, while the IC peak intensity disappears below 5 K. The linear Gr\"uneisen parameter along the $c$ axis, ${\mathrm{\ensuremath{\Gamma}}}_{c}$, shows a hysteresis behavior that is different from the hysteresis behavior for the magnetization $M$. We give a discussion of the origin of the magnetism in ${\mathrm{NdFe}}_{2}{\mathrm{Ga}}_{8}$.

An Ab Initio Approach to Understand the Structural, Thermophysical, Electronic, and Optical Properties of Binary Silicide Srsi2: A Double Weyl Semimetal

A large number of hitherto unexplored elastic, thermophysical, acoustic, and optoelectronic properties of a double Weyl semimetal SrSi2 have been investigated in this study. Density functional theory (DFT) based methodology has been employed. Analyses of computed elastic parameters reveal that SrSi2 is a mechanically stable, ductile, moderately machinable, and relatively soft material. The compound is predicted to be dynamically stable and possesses significant metallic bonding. Study of thermophysical properties, namely, Debye temperature, Gr\"uneisen parameter, acoustic parameters, melting temperature, heat capacity, thermal expansion coefficient, and dominant phonon mode is also indicative of soft nature of SrSi2. The electronic band structure calculations without and with spin-orbit coupling disclose semimetallic character with clear Weyl nodes close to the Fermi level. The electronic dispersion is anisotropic characterized by nearly flat and linear regions within the Brillouin zone. Optical parameters at different photon energies are investigated. SrSi2 shows excellent nonselective reflection spectrum across an extended range of energy encompassing the visible region implying that the compound under study has significant potential to be used as an efficient solar energy reflector. SrSi2 absorbs ultraviolet light quite efficiently. The compound also possesses high refractive index in the low energy. All these optical features can be useful in optoelectronic device applications.

Anomalous Lattice Thermal Conductivity in Rocksalt IIA–VIA Compounds

Materials with an intrinsic (ultra)low lattice thermal conductivity (k$_L$) are critically important for the development of efficient energy conversion devices. In the present work, we have investigated microscopic origins of low k$_L$ behavior in BaO, BaS and MgTe by exploring lattice dynamics and phonon transport of 16 iso-structural MX (Mg, Ca, Sr, Ba and X = O, S, Se and Te) compounds in the rocksalt (NaCl)-type structure by comparing their lattice transport properties with the champion thermoeletric iso-structural material, PbTe. Anomalous trends are observed for k$_L$ in MX compounds except the MgX series in contrast to the expected trend from their atomic mass. The underlying mechanisms for such low k$_L$ behavior in relatively low atomic mass systems namely BaO, BaS and MgTe compounds are thoroughly analyzed. We propose the following dominant factors that might be responsible for low k$_L$ behavior in these materials: 1) softening of transverse acoustic (TA) phonon modes despite low atomic mass, 2) low lying optic (LLO) phonon modes fall deep into acoustic mode region which enhances overlap between longitudinal acoustic (LA) and LLO phonon modes which increases scattering phase space, 3) short phonon lifetimes and high scattering rates, 4) relatively high density (\r{ho}) and large Gr\uneisen parameter. Moreover, tensile strain also causes a further reduction in k$_L$ for BaO, BaS and MgTe through phonon softening and near ferroelectric instability. Our comprehensive study on 16 binary MX compounds might provide a pathway for designing (ultra)low k$_L$ materials even with simple crystal systems through phonon engineering.

Optical phonon dominated heat transport: A first-principles thermal conductivity study ofBaSnS2

Acoustic phonons with long mean free paths have long been believed to control the lattice thermal conductivity ${\ensuremath{\kappa}}_{\mathrm{L}}$ in solids dominantly. In this study, however, we demonstrate an optical phonon dominated ${\ensuremath{\kappa}}_{\mathrm{L}}$ in ${\mathrm{BaSnS}}_{2}$. By solving the Peierls-Boltzmann transport equation, we predict a low diagonal lattice thermal conductivity ${\ensuremath{\kappa}}_{\mathrm{L}}(\mathrm{D})$ of $0.34\phantom{\rule{0.16em}{0ex}}\mathrm{W}\phantom{\rule{4pt}{0ex}}{\mathrm{m}}^{\ensuremath{-}1}\phantom{\rule{4pt}{0ex}}{\mathrm{K}}^{\ensuremath{-}1}$ at 850 K, which is less than half the ${\ensuremath{\kappa}}_{\mathrm{L}}(\mathrm{D})$ of SnS at the same temperature. Further calculations following the Allen-Feldman model suggest the additional off-diagonal lattice thermal conductivity ${\ensuremath{\kappa}}_{\mathrm{L}}(\mathrm{OD})$ contributed by wavelike tunneling phonons. The ${\ensuremath{\kappa}}_{\mathrm{L}}(\mathrm{OD})$ becomes pronounced at the high temperature ($0.17\phantom{\rule{0.16em}{0ex}}\mathrm{W}\phantom{\rule{4pt}{0ex}}{\mathrm{m}}^{\ensuremath{-}1}\phantom{\rule{4pt}{0ex}}{\mathrm{K}}^{\ensuremath{-}1}$ at 850 K) and leads to a deviation of the temperature dependence of ${\ensuremath{\kappa}}_{\mathrm{L}}$ from ${T}^{\text{--}1}$ to ${T}^{\text{--}0.76}$, suggesting the potential lattice anharmonicity in ${\mathrm{BaSnS}}_{2}$. Further analyses indicate ${\mathrm{BaSnS}}_{2}$ has over 68% of ${\ensuremath{\kappa}}_{\mathrm{L}}$ contributed by optical phonons. We show this uncommon optical phonon dominated ${\ensuremath{\kappa}}_{\mathrm{L}}$ is due to the relatively high group velocities of optical phonons in ${\mathrm{BaSnS}}_{2}$. The phonon mode visualization suggests these relatively high-velocity optical phonons correspond to the antiphase vibrations in ${\mathrm{BaSnS}}_{2}$ monolayers, which is originated from the unique permutation of ${\mathrm{SnS}}_{3}$ tetrahedra. Finally, by investigating the mode-resolved group velocity, relaxation time, and Gr\"uneisen parameter, we attribute the intrinsic low ${\ensuremath{\kappa}}_{\mathrm{L}}$ of ${\mathrm{BaSnS}}_{2}$ to the soft lattice and the relatively high lattice anharmonicity induced by the Ba-S weak bonding and Sn(II) lone-pair electrons. Our study explicitly analyzes the microscopic mechanism of optical phonon dominated heat transport in ${\mathrm{BaSnS}}_{2}$ and suggests it worthy of further experimental studies as an intrinsic low-${\ensuremath{\kappa}}_{\mathrm{L}}$ material.

Sound speed measurements in silver shock compressed to 300 GPa: Solid-state transition, melting, and liquid-state response

To gain insight into the thermodynamic response of shock-compressed Ag states corresponding to the face-centered-cubic (fcc) to body-centered-cubic (bcc) transformation and melting observed using in situ x-ray diffraction (XRD) measurements [Phys. Rev. Lett. 124, 235701 (2020)], we present longitudinal sound speed results and their analysis in Ag at peak stresses ranging from 60 to 300 GPa. The measured sound speeds increased linearly with density compression to 171 GPa, showing that the sound speeds (and longitudinal moduli) in the fcc and bcc phases are very similar. Between 171 and 218 GPa, the sound speed dropped significantly, consistent with the melting reported using XRD measurements in shock-compressed Ag. From 218 to 300 GPa, the increasing sound speeds and Hugoniot states provide a determination of the liquid phase Ag response. In particular, determination of the Gr\"uneisen parameter (\ensuremath{\Gamma}) showed that the density--Gr\"uneisen parameter product (\ensuremath{\rho}\ensuremath{\Gamma}) for liquid Ag is constant, but differs significantly from that for solid Ag at ambient conditions. Thus, the Mie-Gr\"uneisen equation of state can be used to describe the Hugoniot and off-Hugoniot response of liquid Ag.

Thermodynamic signatures of short-range magnetic correlations in UTe2

The normal-state out of which unconventional superconductivity in UTe$_2$ emerges is studied in detail using a variety of thermodynamic and transport probes. Clear evidence for a broad Schottky-like anomaly with roughly R ln 2 entropy around $T^{*} \approx 12$K is observed in all measured quantities. Comparison with high magnetic field transport data allows the construction of an $H\text{-}T$ phase diagram resembling that of the ferromagnetic superconductor URhGe. The low field electronic Gr\"uneisen parameter of $T^{*}$ and that of the metamagnetic transition at $H_m \approx 35$T are comparable pointing to a common origin of both phenomena. Enhanced Wilson and Korringa ratios suggests that the existence of short range ferromagnetic fluctuations cannot be ruled out.

Shock melting and the hcp-bcc phase boundary of Mg under dynamic loading

The high-temperature and high-pressure response of magnesium has been investigated through shock-release experiments performed up to shock melting. The longitudinal and bulk sound speeds of Mg are reported along the Hugoniot from 25 to 56 GPa and used to determine the elastic properties and Gr\"uneisen parameter. The hexagonal close-packed (hcp)--body-centered cubic (bcc) phase transition is marked by a reduction in the determined shear wave speed. Thermal softening is observed to begin between 40 and 44 GPa, with incipient melt at 55.5 GPa, in close agreement with previous diffraction measurements under laser shock loading. Examination of the release profiles showed that two different responses were observed, depending on the peak stress. When plotted in a stress-energy phase diagram, the two responses are observed to form separate lines that intersect the static hcp-bcc phase transition and incipient melt. The results indicate that the hcp-bcc transition occurs on the Hugoniot at 28.4 GPa and place the hcp-bcc-liquid triple point \ensuremath{\sim}20 GPa. A multiphase equation of state is developed which places the melt boundary below the previously reported static measurements.

Ab initio study of lattice dynamics of group IV semiconductors using pseudohybrid functionals for extended Hubbard interactions

We study the lattice dynamics of group IV semiconductors using the fully ab initio extended Hubbard functional. The on-site and intersite Hubbard interactions are determined self-consistently with recently developed pseudohybrid functionals and included in force calculations. We analyze the Pulay forces with the choice of atomic orbital projectors and the force contribution of the on-site and intersite Hubbard terms. The phonon dispersions, Gr\"uneisen parameters, and lattice thermal conductivities of diamond, silicon, and germanium, which are the most representative covalent-bonding semiconductors, are calculated and compared with the results using local, semilocal, and hybrid functionals. The extended Hubbard functional produces increased phonon velocities and lifetimes, and thus lattice thermal conductivities compared to local and semilocal functionals, agreeing with experiments very well. Considering that our computational demand is comparable to simple local functionals, this work thus suggests a way to perform high-throughput electronic and structural calculations with higher accuracy.

Vibrational properties of graphene quantum dots: Effects of confinement, geometrical structure, and edge orientation

We perform ab initio density functional theory calculations to study the lattice vibrations of graphene quantum dots (GQDs) with triangular, quadrate, and hexagonal shapes in lateral confinement of 1 to 3 nm and terminated in both zigzag and armchair orientations. We see the vibrational properties of GQD transform from molecular type into bulk-like type with increasing dot size and the features of the vibrational density of state also highly depend on the symmetry of the GQD. We find that the out-of-plane vibrated standing waves induced by lateral confinement instead of the in-plane vibrations dominate the lattice vibrations of small GQDs. By projecting the vibrational eigenvectors of GQDs on those of single-layer graphene, we see the mixture of the out-of-plane and in-plane vibrational characters in GQDs as the result of the strong lateral confinement. We identify coherent acoustic phonon modes in GQDs and find that the size dependence of coherent acoustic phonon frequency increases with increasing the isotropy of nanostructures. Moreover, different confinement effects on lattice vibrations along zigzag and armchair edge orientations are identified from ab initio calculations. We describe the Raman intensity of GQDs and observe a blue shift of the G-mode position in GQDs comparing to that of the single-layer graphene. Combining the bond length distribution at the edge of GQDs with the positive Gr\"uneisen parameters, we link such blue shift to the surface effect of GQDs.

Sound velocities in shock-compressed soda lime glass: Melting and liquid-state response

Longitudinal sound velocities (and elastic moduli) were determined in soda lime glass (SLG) at peak shock stresses ranging between 40 and 90 GPa. Laser interferometry was used to obtain particle velocity histories and sound velocities by impacting SLG samples on lithium fluoride (LiF) optical windows. In all experiments, the SLG response consists of a sharp jump to a constant state followed by a release wave. The measured longitudinal sound velocities and moduli showed a marked decrease between 52 and 58 GPa, providing experimental evidence for the transformation from an amorphous solid to a liquid in shock-compressed SLG. The stress threshold (\ensuremath{\sim}55 GPa) for melting in SLG is considerably lower than the threshold reported in shock-compressed fused silica (\ensuremath{\sim}72 GPa), showing the effect of network-modifying cations on the onset of melting. The relative values of sound velocities, shock velocities, and the Hugoniot slopes---between 58 and 90 GPa---are fully consistent with the thermodynamic response of a shock-compressed liquid. Using the experimental results, the Gr\"uneisen parameter (\ensuremath{\Gamma}) values were determined for liquid SLG to 90 GPa and then used to provide the Mie-Gr\"uneisen equation of state for liquid SLG.

Significant inverse magnetocaloric effect induced by quantum criticality

The criticality-enhanced magnetocaloric effect (MCE) near a field-induced quantum critical point (QCP) in the spin systems constitutes a very promising and highly tunable alternative to conventional adiabatic demagnetization refrigeration. Strong fluctuations in the low-$T$ quantum critical regime can give rise to a large thermal entropy change and thus significant cooling effect when approaching the QCP. In this work, through efficient and accurate many-body calculations, we show there exists a significant inverse MCE (iMCE) in the spin-1 quantum chain materials (${\mathrm{CH}}_{3}{)}_{4}\mathrm{NNi}{({\mathrm{NO}}_{2})}_{3}$ (TMNIN) and ${\mathrm{NiCl}}_{2}\text{\ensuremath{-}}4\mathrm{SC}{({\mathrm{NH}}_{2})}_{2}$ (DTN), where DTN has substantial low-$T$ refrigeration capacity while requiring only moderate magnetic fields. The iMCE characteristics, including the adiabatic temperature change $\mathrm{\ensuremath{\Delta}}{T}_{\mathrm{ad}}$, isothermal entropy change $\mathrm{\ensuremath{\Delta}}S$, differential Gr\"uneisen parameter, and the entropy change rate, are obtained with quantum many-body calculations at finite temperature. The cooling performance, i.e., the efficiency factor and hold time, of the two compounds is also discussed. Based on the many-body calculations on realistic models for the spin-chain materials, we conclude that the compound DTN constitutes a very promising and highly efficient quantum magnetic coolant with pronounced iMCE properties. We advocate that such quantum magnets can be used in cryofree refrigeration for space applications and quantum computing environments.

Testing generalized logotropic models with cosmic growth

We check the dynamical and observational features of four typologies of logotropic dark energy models, leading to a thermodynamic cosmic speed up fueled by a single fluid that unifies dark energy and dark matter. We first present two principal Anton-Schmidt fluids where the Gr\"uneisen parameter ${\ensuremath{\gamma}}_{\mathrm{G}}$ is free to vary and then fixed to the special value ${\ensuremath{\gamma}}_{\mathrm{G}}=\frac{5}{6}$. We also investigate the pure logotropic model, corresponding to ${\ensuremath{\gamma}}_{\mathrm{G}}=\ensuremath{-}\frac{1}{6}$. Finally, we propose a new logotropic paradigm that works as a generalized logotropic fluid, in which we split the role of dark matter and baryons. We demonstrate that the logotropic paradigms may present drawbacks in perturbations, showing a negative adiabatic sound speed which make perturbations unstable. We thus underline which model is favored over the rest. The Anton-Schmidt model with ${\ensuremath{\gamma}}_{\mathrm{G}}=\frac{5}{6}$ is ruled out while the generalized logotropic fluid seems to be the most suitable one, albeit weakly disfavored than the $\mathrm{\ensuremath{\Lambda}}\mathrm{CDM}$ model. To fix numerical constraints, we combine low- and higher-redshift domains through experimental fits based on Monte Carlo Markov Chain procedures, taking into account the most recent Pantheon supernovae Ia catalog, Hubble measurements, and ${\ensuremath{\sigma}}_{8}$ data points based on the linear growth function for the large scale structures. We also consider two model selection criteria to infer the statistical significance of the four models under examination. We conclude there is a statistical advantage to handle the Anton-Schmidt fluid with the Gr\"uneisen parameter free to vary and/or fixed to ${\ensuremath{\gamma}}_{\mathrm{G}}=\ensuremath{-}\frac{1}{6}$. The generalized logotropic fluid indicates suitable results, more statistically favored than the other models until the sound speed is positive, becoming unstable in perturbations elsewhere. We emphasize that the $\mathrm{\ensuremath{\Lambda}}\mathrm{CDM}$ paradigm works statistically better than any kind of logotropic and generalized logotropic models, while the Chevallier-Polarski-Linder parametrization is statistically comparable with logotropic scenarios. Finally, we propose that generalizing the Gr\"uneisen parameter by including the effects of temperature would guarantee the sound speed to be positive definite at all redshifts.

Giant Grüneisen parameter in a superconducting quantum paraelectric

Superconductivity and ferroelectricity are typically incompatible because the former needs free carriers, but the latter is usually suppressed by free carriers, unless their concentration is low. In the case of strontium titanate with low carrier concentration, unconventional superconductivity and ferroelectricity were shown to be correlated. Here, we report theoretically and experimentally evaluated Gr\"uneisen parameters whose divergence under tensile stress indicates that the dominant phonon mode that enhances the superconducting order is the ferroelectric transverse soft-mode. This finding rules out all other phonon modes as the main contributors to the enhanced superconductivity in strained strontium titanate. This methodology shown here can be applied to many other quantum materials.

Thermophysical properties of liquid molybdenum in the near-critical region using quantum molecular dynamics

We present a comprehensive first-principles study of the thermophysical properties of liquid molybdenum in the near-critical region. The ab initio estimate of the molybdenum critical-point parameters is also provided. The robustness of our calculations is confirmed by the excellent agreement with available experiments on shock compression and the successive isentropic expansion of porous samples of molybdenum and several isobaric expansion experiments. We also analyze important thermodynamic properties such as the isochoric and isobaric heat capacity, the Gr\"uneisen parameter, and the speed of sound of liquid molybdenum along the critical isobar up to the critical point.

Magnetoelastic coupling and effects of uniaxial strain in α−RuCl3 from first principles

We present first-principles results on the magnetoelastic coupling in $\alpha$-RuCl$_3$ and uncover a striking dependence of the magnetic coupling constants on strain effects. Different magnetic interactions are found to respond very unequally to variations in the lattice, with the Kitaev interaction being the most sensitive. Exact diagonalization results on our magnetoelastic model reproduce recent measurements of the structural Gr\"uneisen parameter and explain the origin of the negative magnetostriction of $\alpha$-RuCl$_3$, disentangling contributions related to different anisotropic interactions and g factors. Uniaxial strain perpendicular to the honeycomb planes is predicted to reorganize the relative coupling strengths, strongly enhancing the Kitaev interaction while simultaneously weakening the other anisotropic exchanges under compression. Uniaxial strain may therefore pose a fruitful route to experimentally tune $\alpha$-RuCl$_3$ nearer to the Kitaev limit.

Ab initio investigation of the atomic volume, thermal expansion, and formation energy of WTi solid solutions

WTi is used as an adhesive layer in integrated circuit devices. The temperature dependent mechanical properties of WTi are still largely unexplored. In this paper we investigate WTi solid solutions with density functional theory calculations to determine the temperature and concentration dependent behavior of volume and coefficient of thermal expansion. The coefficient of thermal expansion is analyzed in terms of the bulk modulus, heat capacity, and Gr\"uneisen parameter. Furthermore, we gain insight into the bonding of the system via investigation of the electronic structure, phonon density of states, and analysis of the formation energy. Low Ti concentrations lead to strong W-Ti bonding, as manifested in additional high frequency peaks in the phonon density of states. As a consequence, deviations from Vegard's law are found at low Ti concentrations, with a minimum of the lattice constant at about 15 at. % Ti. The CTE as a function of Ti concentration shows a negative trend at low temperatures and Ti concentrations, which is related to a strong decrease of heat capacity. Finally we show that the Debye-Gr\"uneisen model yields results for WTi comparable to the quasiharmonic approach at a fraction of the computational cost.

Vibrational properties and thermal transport in quaternary chalcogenides: The case of Te-based compositions

Vibrational thermal properties of $\mathrm{Cu}{\mathrm{Zn}}_{2}\mathrm{In}{\mathrm{Te}}_{4}$, $\mathrm{Ag}{\mathrm{Zn}}_{2}\mathrm{In}{\mathrm{Te}}_{4}$, and ${\mathrm{Cu}}_{2}\mathrm{CdSn}{\mathrm{Te}}_{4}$, derived from binary II-VI zinc-blendes, are reported based on first-principles calculations. While the chalcogenide atoms in these materials have the same lattice positions, the cation atom arrangements vary, resulting in different crystal symmetries and subsequent properties. The compositional differences have important effects on the vibrational thermal characteristics of the studied materials, which demonstrate that low-frequency optical phonons hybridize with acoustic phonons and lead to enhanced phonon-phonon scattering and low lattice thermal conductivities. The phonon density of states, mode Gr\"uneisen parameters, and phonon scattering rates are also calculated, enabling deeper insight into the microscopic thermal conduction processes in these materials. Compositional variations drive differences among the three materials considered here; nonetheless, their structural similarities and generally low thermal conductivities (0.5--4 W/m K at room temperature) suggest that other similar II-VI zinc-blende derived materials will also exhibit similarly low values, as also corroborated by experimental data. This, combined with the versatility in designing a variety of motifs on the overall structure, makes quaternary chalcogenides interesting for thermal management and energy conversion applications that require low thermal conductivity.