Calculated Lattice Thermal Conductivity Research Articles

A moment tensor potential for lattice thermal conductivity calculations of α and β phases of Ga2O3

Calculations of heat transport in crystalline materials have recently become mainstream, thanks to machine-learned interatomic potentials that allow for significant computational cost reductions while maintaining the accuracy of first-principles calculations. Moment tensor potentials (MTPs) are among the most efficient and accurate models in this regard. In this study, we demonstrate the application of MTP to the calculation of the lattice thermal conductivity of α and β-Ga2O3. Although MTP is commonly employed for lattice thermal conductivity calculations, the advantages of applying the active learning methodology for potential generation are often overlooked. Here, we emphasize its importance and illustrate how it enables the generation of a robust and accurate interatomic potential while maintaining a moderate-sized training dataset.

Thermal transport and thermoelectric properties of transition metal dichalcogenides MoX 2 from first-principles calculation

The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal dichalcogenides MoX 2 (X=S, Se, Te). We employ density functional theory and Boltzmann transport theory with relaxation-time approximation to calculate the electronic and transport properties. We also implemented the kinetic-collective model to improve the calculation of lattice thermal conductivity. Our calculations indicate that MoTe2 has the highest ZT of 2.77 among the other MoX 2 at 550 K due to its low thermal conductivity and high electrical conductivity. Consequently, we suggest that MoX 2 monolayers hold promise as materials for energy conversion devices due to their relatively high ZT. Moreover, these results could be beneficial to design 2D material-based high-performance thermoelectric devices.

Lone-pair electron-induced low lattice thermal conductivity and excellent thermoelectric performance of AuX (X = S, Se, Te) monolayers

We present a detailed study on the phonon thermal transport and thermoelectric (TE) properties of gold monochalcogenide AuX (X = S, Se, Te) monolayers via first-principles calculations and the Boltzmann transport theory. At room temperature, the calculated lattice thermal conductivity (κl) values in the x-direction (y-direction) were determined to be 12.66 (3.59), 6.06 (1.23), and 3.02 (0.40) W/(m·K) for the AuS, AuSe, and AuTe monolayers, respectively. The analysis of scattering matrix elements and anharmonic scattering rates suggested that the presence of strong bond anharmonicity leads to low κl values. This anharmonicity was induced by the nonlinear electrostatic repulsive force between lone-pair electrons (LPEs) surrounding the chalcogen atom and adjacent bonding electron. Furthermore, the AuS monolayer exhibited the highest bond anharmonicity among the three monolayers. This can be attributed to the reduced strength of the electrostatic repulsive force when electronegativity decreased from S to Se and Te. Although the AuS monolayer exhibited the strongest bond anharmonicity, its κl was still the largest, demonstrating that among the factors that influence κl, harmonic factors have a greater effect than anharmonic parameters. When the atomic mass was increased, the phonon frequencies, phonon group velocities, and κl decreased. Benefiting from low κl induced by LPEs, the maximum ZT values of p-type doped AuSe and AuTe monolayers exceeded 1.0 and 2.0 at T = 800 K, respectively. These results not only confirmed that the introduction of LPEs can reduce the lattice thermal conductivity and enhance the TE performance of 2D materials, but also demonstrated the promising potential of the 2D AuX family for applications in high-temperature TE devices.

Tuning of lattice thermal conductivity of amorphous Fe0.85Zr0.15 by nanostructured voids, pressure and temperature

Metallic glasses are known as one of the favorable amorphous materials with their remarkable stiffness, durability and low thermal conductivities. Furthermore, manipulation of lattice thermal conductivity by forming nanostructures is an important route to enhance the performance for several industrial applications. Here, equilibrium molecular dynamics simulations were performed for the generation of metallic glass (MG) Fe0.85Zr0.15 followed by the calculation of lattice thermal conductivity by Green–Kubo method. The amorphicity of our simulated MG is verified through the analysis of radial distribution functions and Voronoi tessellations. Nanostructured spherical voids with varying sphere radii were introduced. We have found that with increasing porosity, the lattice thermal conductivity decreases. We have also studied the dependence of temperature and pressure on thermal conductivity. Finally, our analysis of calculated vibrational densities of states shows interesting behavior of extended and localized modes in various situations of pressure, temperature and size of the nanostructured voids.

Efficacy of pyrostilpnite (Ag3SbS3) mineral as thermoelectric material: A first principles study

Recently, environmental-friendly chalcogenides composed of cost-effective elements began contributing its proportion to the thermoelectric (TE) industry attributed to its greater conversion efficiency. On the track of exploration, suitability of pyrostilpnite (Ag3SbS3), a naturally available semiconducting mineral is investigated for TE applications using density functional and Boltzmann transport theory. The electronic band structure unveils its indirect band gap of 1.54 eV with favourable band feature (i.e.): degenerate flat bands resulting constructive carrier effective masses. Likewise, the reasonable Seebeck coefficient as well as electrical conductivity yields noticeable power factor of 1.611 mW m−1 K−2 at optimum electron concentration. Besides, the calculated lattice thermal conductivity reaches 0.392 W m−1 K−1 at 900 K. The synergetic effect of PF and kL intensely elevated the figure of merit to 1.64 at 900 K. The current study manifests eco-friendly pyrostilpnite mineral as a potentially beneficial candidate for TE devices and it could act as the waymark for experimental investigations.

First-principles studies on the structural, electronic and thermal transport characteristics of half-Heusler compounds LiXN (X=Mg, Zn)

The electronic structures and thermal transport properties of the half-Heusler (HH) compounds LiMgN and LiZnN are calculated in detail by combining first-principles calculations with Boltzmann transport theory. Our phonon calculations showed that LiMgN and LiZnN are dynamic stability. The calculated bulk moduli and equilibrium lattice constants are in good agreement with the experimental and available theoretical data. The electronic band structures obtained by PBE (HSE06) method indicate that both LiMgN and LiZnN are direct bandgap semiconductors with band gaps of 2.33 eV (3.23 eV) and 0.53 eV (1.42 eV), respectively. It is shown that the Li–N，Li–Mg and Li–Zn are ionic bond via ELF analysis. At room temperature, the calculated lattice thermal conductivities of LiMgN and LiZnN compounds are 19.31 Wm−1K−1 and 18.74 Wm−1K−1, respectively; But with the external temperature increases to 1100 K, their lattice thermal conductivities are decrease rapidly to 4.96 Wm−1K−1 and 4.32 Wm−1K−1, respectively. Moreover, we analyzed the mean free paths, phase volume spaces (P3), Gruneisen parameters (γ), scattering rates and group velocities in detail in order to further understand the origins of their relatively low lattice thermal conductivities and corresponding microscopic mechanism. We also investigated thermoelectric performances of LiMgN and LiZnN under different temperatures, and our results showed that with the external temperature increasing from 300 K to 1100 K, the maximum ZT values can increase from 0.05 (0.03) and 1.83 (1.32) for LiMgN (LiZnN), indicating that they are potential high-temperature thermoelectric materials. Our work can offer some theoretical references for improving thermoelectric performance and for future experimental studies.

Impact of quartic anharmonicity on lattice thermal transport in EuTiO3: A comparative theoretical and experimental investigation

We investigate the role of the quartic anharmonicity in the lattice dynamics and thermal transport of the cubic EuTiO3 by combining ab initio self-consistent phonon theory with compressive sensing techniques and experimental thermal conductivity determination measurement. The antiferromagnetic G-type magnetic structure is used to mimic the para-magnetic EuTiO3. We find that the strong quartic anharmonicity of oxygen atoms plays an important role in the phonon quasiparticles free from imaginary frequencies in EuTiO3 and causes the hardening of vibrational frequencies of soft modes. Based on these results, the lattice thermal transport properties are predicted through the Boltzmann transport equation within the relaxation time approximation. The hardened modes thereby affect calculated lattice thermal conductivity significantly, resulting in an improved agreement with experimental results, including the deviation from κL ∝ T−1 at high temperatures. The calculated thermal conductivity of 8.2 W/mK at 300 K matched the experimental value of 6.1 W/mK. When considering the boundary scattering, the calculated thermal conductivity is reduced to 6.9 W/mK at 300 K, which agrees better with the experiment.

The Impact of Hydrostatic Pressure on Thermal Conductivity of Nanostructured Bi

In this study, a simulation of theoretical calculation of Lattice thermal conductivity of Bismuth bulk and nanowires with diameters of 98, 115, and 327 nm in the temperature range of 10 ‒ 300 K and pressure range of 0 ‒ 1.6 GPa was investigated. These calculations were achieved by using the Morelli Callaway model and the Clapeyron equation that both longitudinal and transverse modes are taken into account. Melting temperature, mass density, unit cell volume, mean bond length, lattice parameter, group velocity, and longitudinal and transverse Debye temperature for all transverse and longitudinal modes were calculated for each NW diameter mentioned.

Prediction of lattice thermal conductivity with two-stage interpretable machine learning

Thermoelectric and thermal materials are essential in achieving carbon neutrality. However, the high cost of lattice thermal conductivity calculations and the limited applicability of classical physical models have led to the inefficient development of thermoelectric materials. In this study, we proposed a two-stage machine learning framework with physical interpretability incorporating domain knowledge to calculate high/low thermal conductivity rapidly. Specifically, crystal graph convolutional neural network (CGCNN) is constructed to predict the fundamental physical parameters related to lattice thermal conductivity. Based on the above physical parameters, an interpretable machine learning model–sure independence screening and sparsifying operator (SISSO), is trained to predict the lattice thermal conductivity. We have predicted the lattice thermal conductivity of all available materials in the open quantum materials database (OQMD) (https://www.oqmd.org/). The proposed approach guides the next step of searching for materials with ultra-high or ultra-low lattice thermal conductivity and promotes the development of new thermal insulation materials and thermoelectric materials.

Phonon transport in Cu2GeSe3 : Effects of spin-orbit coupling and higher-order phonon-phonon scattering

Much attention has been focused on understanding the mechanism of low lattice thermal conductivity in Cu-based diamondlike thermoelectric compounds. For ${\mathrm{Cu}}_{2}\mathrm{Ge}{\mathrm{Se}}_{3}$, the underlying origin of low lattice thermal conductivity remains to be clarified. In this work, the first-principles calculations are employed to systematically investigate the effects of spin-orbit coupling, higher-order phonon-phonon scattering, phonon wavelike tunneling, temperature-induced renormalization of phonon and phonon-phonon interaction, and volumetric expanse on the phonon transport of ${\mathrm{Cu}}_{2}\mathrm{Ge}{\mathrm{Se}}_{3}$. We show that the spin-orbit coupling results in no detectable change on the phonon frequencies, compared with those obtained without spin-orbit coupling, while it induces slight increase in both Gr\"uneisen parameter and lattice thermal conductivity of ${\mathrm{Cu}}_{2}\mathrm{Ge}{\mathrm{Se}}_{3}$, and the underlying mechanism is thoroughly analyzed. With the fourth-order phonon scattering and temperature-induced renormalization, the calculated lattice thermal conductivities are well consistent with the experimental results. Due to the enhanced four-phonon scattering process, there are remarkable reductions for the thermal conductivity. In ${\mathrm{Cu}}_{2}\mathrm{Ge}{\mathrm{Se}}_{3}$, the coherences term ${\ensuremath{\kappa}}_{c}$ contributes increasingly to the total lattice thermal conductivity when temperature arises. And after considering the effects of temperature-induced renormalization and higher-order phonon-phonon interactions, the ${\ensuremath{\kappa}}_{c}$ would provide $\ensuremath{\sim}5%$ and above 25% of total conductivity at 300 and 800 K, respectively. Our finding clarifies the mechanism of low thermal conductivity in ${\mathrm{Cu}}_{2}\mathrm{Ge}{\mathrm{Se}}_{3}$, and benefits the design of similar Cu-based diamondlike materials in thermoelectric applications.

Janus 2H-MXTe (M = Zr, Hf; X = S, Se) monolayers with outstanding thermoelectric properties and low lattice thermal conductivities.

Two-dimensional (2D) materials have been one of the most popular objects in the research field of thermoelectric (TE) materials and have attracted substantial attention in recent years. Inspired by the synthesized 2H-MoSSe and numerous theoretical studies, we systematically investigated the electronic, thermal, and TE properties of Janus 2H-MXTe (M = Zr and Hf; X = S and Se) monolayers by using first-principles calculations. The phonon dispersion curves and AIMD simulations confirm the thermodynamic stabilities. Moreover, Janus 2H-MXTe were evaluated as indirect band-gap semiconductors with band gaps ranging from 0.56 to 0.90 eV using the HSE06 + SOC method. To evaluate the TE performance, firstly, we calculated the temperature-dependent carrier relaxation time with acoustic phonon scattering τac, impurity scattering τimp, and polarized scattering τpol. Secondly, the calculation of lattice thermal conductivity (κl) shows that these monolayers possess relatively poor κl with values of 3.4-5.4 W mK-1 at 300 K, which is caused by the low phonon lifetime and group velocity. After computing the electronic transport properties, we found that the n-type doped Janus 2H-MXTe monolayers exhibit a high Seebeck coefficient exceeding 200 μV K-1 at 300 K, resulting in a high TE power factor. Eventually, combining the electrical and thermal conductivities, the optimal dimensionless figure of merit (zT) at 300 K (900 K) can be obtained, which is 0.94 (3.63), 0.51 (2.57), 0.64 (2.72), and 0.50 (1.98) for n-type doping of ZrSeTe, HfSeTe, ZeSTe, and HfSTe monolayers. Particularly, the ZrSeTe monolayer shows the best TE performance with the maximal zT value. These results indicate the excellent application potential of Janus 2H-MXTe (M = Zr and Hf; X = S and Se) monolayers in TE materials.

Ab Initio Study of High-Capacity Hydrogen Storage in Lithium-Shrouded Honeycomb Borophene Oxide Nanosheet

Here, we investigate the hydrogen storage performance of Li alkali metal-shrouded two-dimensional (2D) honeycomb borophene oxide (h-B3O) using the Tkatchenko–Scheffler method, an accurate and parameter-free method to determine the long-range van der Waals interactions. Each Li atom can strongly bind three H2 molecules to the substrate with an average adsorption energy of −0.22 eV/H2, and the theoretical weight density of the Li-shrouded h-B3O structure can reach 9.84 wt %. In particular, a maximum hydrogen storage capacity of 12.71 wt % is achievable by moderately increasing the external pressure. Lattice thermal conductivity calculations show efficient thermal transport and good adsorption/desorption behavior of H2 molecules. Furthermore, the study of possible defects in the material showed that the hydrogen storage performance of the Li-shrouded h-B3O nanosheet is insensitive to the presence of defects in the material, which has important implications for its experimental synthesis. Our findings indicate that Li-shrouded 2D h-B3O is a promising material for reversible H2 storage.

Anharmonic lattice dynamics and structural phase transition of SnTe monolayer from first principles

In this work we investigate the role of quartic anharmonicity on the lattice- and thermo-dynamic properties of rectangular () and square (β) phases of two-dimensional (2D) SnTe monolayer (ML) by using self-consistent phonon (SCP) theory, based on the first-principles calculations. For both phases, as compared to the usual harmonic approximation (HA), the renormalized phonon frequency at the optical modes (4–10) is found to be increased upon the inclusion of quartic anharmonicity via the SCP method, where the effects of cubic anharmonicity are neglected. At the experimentally observed transition temperature (T c = 270 K), the difference in the vibrational free-energy between the square and rectangular phases of SnTe ML, calculated by using the anharmonic SCP correction is found to be much closer to the structural energy gain as compared to that obtained by using only the quasi-harmonic contribution. This validates the significance of SCP approach over the HA to explain the lattice dynamics properties and predict the T c for SnTe ML and similar 2D compounds. The calculated lattice thermal conductivity of square SnTe ML (e.g. 10.67 W m−1K−1 at 300 K) is higher than that of the rectangular SnTe ML (e.g. 6.72 W m−1K−1 at 300 K) due to the relatively higher corresponding thermodynamic parameters: specific heat capacity, group velocity, and phonon lifetime obtained for the square SnTe ML. Particularly, the low energy phonon modes are found to transport most of the heat in the system and, hence, played major role to the total lattice thermal conductivity.

Interlayer Coupling Induced Phonon-Glass–Electron-Crystal Behavior in van der Waals Heterostructure PtSe2/γ-GeSe

We report the electronic band structure and interlayer coupling induced phonon-glass–electron-crystal behavior in the van der Waals heterostructure PtSe2/γ-GeSe. The heterostructure is dynamically stable and possesses an indirect band gap of 0.63 eV (at the Heyd–Scuseria–Ernzerhof functional level) with type II band alignment. A low conduction band offset of 0.20 eV compared to the valence band offset of 0.92 eV suggests fluent electrons drive from γ-GeSe to PtSe2. Interlayer coupling induced strong phonon coupling and a unique “avoided crossing” feature between longitudinal acoustic and low-lying optical phonon modes between K and Γ points. Significant suppression of acoustic phonon modes and giant phonon scattering rates (a maximum value of 73.76 ps–1) results in a low lattice thermal conductivity of 1.20 W/(m·K) at 300 K after enforcing the mandatory rotational invariance condition. The calculated lattice thermal conductivity is 14-fold smaller than that of monolayer PtSe2 (16.97 W/(m·K)). The lattice thermal conductivity upsurges by 24% as the out-of-plane acoustic phonon dispersion undergoes linear dispersion, indicating the importance of pure quadratic flexural phonon dispersion. Our results disclose a strategy for having the phonon-glass–electron-crystal character in van der Waals heterostructures.

Electronic and transport properties of semimetal ZrBeSi crystal: a first-principles study

In recent years, semimetals have aroused people’s research interest. Here, we systematically study phonon and electronic transport properties of the ZrBeSi with semimetal character by using the first-principles calculations together with the Boltzmann transport theory. Calculated lattice thermal conductivities of the ZrBeSi along a and c axes are 31.3 W (m · K)−1 and 56.0 W (m · K)−1 at room temperature, respectively, which are larger than the most semiconductors and semimetals. By comparing with other semimetals, we find that the larger lattice thermal conductivity of ZrBeSi is due to its smaller Grüneisen parameter, which indicates the weaker phonon scattering. Main contributions to the lattice thermal conductivities along a and c axis come from the acoustic branches, and conversely, the contributions of optical branches are very small. In addition, we calculate the Seebeck coefficient and the electron thermal conductivity of ZrBeSi based on the relaxation time approximation. The electronic transport properties of ZrBeSi exhibit strong anisotropy in both a and b directions. Calculated electronic thermal conductivities of pristine ZrBeSi along a and c axes are 8.8 W (m · K)−1 and 9.7 W (m · K)−1 at room temperature, respectively. Furthermore, we also obtain the figure of merit on the basis of phonon and electron transport. The obtained along c axis reaches a maximum of 0.11 at 900 K, demonstrating that ZrBeSi has a general , but it has good heat conduction ability. Our research will help to understand the transport properties of semimetals and expand the application of semimetals to heat conduction devices. At the same time, it also provides some reference for the future experimental work.

Thermoelectric properties of Rashba compounds KSnX (X = Sb, Bi)

Here, we have presented the results of the detailed theoretical study of thermoelectric properties of two Rashba compounds KSnSb and KSnBi using first principles calculations based on density functional theory and Boltzmann transport theory taking spin–orbit coupling (SOC) into account. As these compounds have layered-type crystal structures, their transport parameters are found to be highly anisotropic. For KSnBi (KSnSb), the calculated lattice thermal conductivity κl along its crystallographic c axis is found to have ultralow value of 0.49 W m−1 K−1 (0.78 W m−1 K−1) even at room temperature, whereas almost twofold larger value of κl is estimated along its crystallographic a axis. However, large values of other transport parameters like electrical conductivity σ and thermopower S desirable for a high power factor (S2σ) are found along the a axis of these compounds. For KSnSb, the optimum a axis ZT=2.6 can be reachable for an electron concentration of 3.3 × 1019 cm−3 and at a temperature of 800 K. Comparable value of optimum a axis ZT=2.5 is also noted for KSnBi despite its strong susceptibility to bipolar conduction. Both these non-centrosymmetric compounds exhibit SOC-driven Rashba spin splitting of electronic bands, which affects both thermopower and electrical conductivity of these compounds. However, such Rashba spin splitting induced change in thermopower is almost negated by the concomitant change in electrical conductivity, resulting in no appreciable impact on power factor and hence ZT of the studied compounds.

Intrinsic ultra-low lattice thermal conductivity in orthorhombic BiSI: An excellent thermoelectric material

Eco-friendly chalcohalide compounds composed by heavy elements are the interesting candidates for thermoelectric energy conversion applications due to their intrinsically low lattice thermal conductivity, abundance and semiconducting behavior. This piqued the present study to investigate BiSI chacohalide for its feasibility in thermoelectric conversion through first principles computations. The deep insights into mechanical and lattice dynamical properties exposes the stability of BiSI. The transport properties of BiSI as a function of carrier concentration builds noticeable power factor of 1.3 mW m−1 K−2 (300 K) and 1.9 mW m−1 K−2 (500 K). The calculated lattice thermal conductivity of BiSI is ∼0.2 W m−1 K−1 at 300 K. This low kL can be resulted from phonon-phonon scattering process promoted by strong coupling between acoustic-optical branches. Moreover, the optimal figure of merit of 1.1–2.5 is observed at 300–500 K for both p- and n-type BiSI. The current study provides evidence for orthorhombic BiSI as a potentially beneficial thermoelectric material for room-to-mid temperature applications and it also accomplishes a gravitation towards pertinent experimental investigations.

Bonding Heterogeneity Inducing Low Lattice Thermal Conductivity and High Thermoelectric Performance in 2D CdTe2

Two-dimensional (2D) materials have emerged as a broad platform for exploring promising thermoelectric materials. Motivated by the fabrication of diverse artificially designed Te-based 2D materials with high thermoelectric performance, here, we predicted 2D hexagonal CdTe and pentagonal CdTe2 for potential thermoelectric materials, using the particle swarm optimization (PSO) method combined with density functional theory. CdTe and CdTe2 show predicted direct/indirect band gaps of 1.82 and 1.96 eV, respectively. Chemical bonding analysis revealed that all the Te atoms in CdTe are coupled through uniform ionic bonding. CdTe2 exhibits bonding heterogeneity, arising from weak the Cd–Te ionic bonding and strong Te–Te covalent bonding. Based on Boltzmann transport theory, we found that the bonding heterogeneity in CdTe2 favors low lattice conductivity. The calculated lattice thermal conductivity of CdTe2 is 0.33 Wm–1 K–1 at 300 K, which was contributed by the weaker coupling between acoustic and optical phonon modes, low group velocities of the acoustic modes, and high lattice anharmonicity. On the other hand, the occupied π*5p, π5p, and σ5p bondings in Te–Te pairs significantly facilitate the electrical conductivity and enhance the Seebeck coefficient of p-type CdTe2. The low thermal conductivity and high power factor in CdTe2 give rise to a high thermoelectric performance at low temperature. Our findings should encourage the exploration of 2D materials for thermoelectric applications with strong bonding heterogeneity.

Thermal transport and thermoelectric properties of alkali-metal telluride Na2Te from first-principles study

The excellent thermoelectric performance of alkali-metal telluride Na2Te has been systematically studied from the electronic and phonon transport properties within the density functional theory combined with the Boltzmann transport theory framework. The phonon dispersion without any imaginary mode demonstrates that the Na2Te compound is dynamically stable. The calculated lattice thermal conductivity is as small as 3.01 W m−1 K−1 at room temperature, suggesting that Na2Te can serve as a promising thermoelectric material. The related anharmonic effect parameters, phonon lifetime and Grüneisen parameter, are discussed to further explain the lattice thermal conductivity. Also, the electronic transport parameters, such as Seebeck coefficient S, electrical conductivity σ, and electronic thermal conductivity κe, are investigated to determine the thermoelectric performance by utilizing the semi-classical Boltzmann transport theory. The final figure of merit ZT can be evaluated based on the lattice thermal conductivity and the corresponding electronic transport coefficients. The maximum ZT of 1.53 can be achieved at a carrier concentration n = 3.08 × 1020 cm−3 for p-type Na2Te at T = 900 K, greatly larger than that of the n-type Na2Te (0.86), suggesting that the Na2Te can be a potential p-type thermoelectric material.

Temperature-dependent phonon anharmonicity and thermal transport in CuInTe2

The Cu-based chalcopyrite compounds are good thermoelectrics for waste heat harvesting, partially due to the dramatic reduction of the thermal conductivity above Debye temperature, whereas the mechanism of this drop is still elusive. By Raman measurements from 7 to 780 K, we have investigated the anharmonicity of the phonon modes ${\mathrm{B}}_{2}^{1}, {\mathrm{A}}_{1}$, and ${\mathrm{B}}_{2}^{3}$ in ${\mathrm{CuInTe}}_{2}$. The fourth-order anharmonicity of ${\mathrm{B}}_{2}^{1}$ and ${\mathrm{B}}_{2}^{3}$ modes is greatly enhanced with increasing temperature and becomes dominant above 400 K. The phonon dynamics is calculated from 10 to 800 K. The fourth-order anharmonicity is predominant over the third-order ones for the phonon modes at low ($<70\phantom{\rule{4pt}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$) and high ($>130\phantom{\rule{4pt}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$) frequency domains, confirmed by the enhanced weighted phase space and scattering rate of the four-phonon processes above 300 K. The phonon avoided-crossing is found to take place around 40 ${\mathrm{cm}}^{\ensuremath{-}1}$ between the lowest-optical mode and acoustic modes. Counting on the fourth-order phonon anharmonicity, the calculated lattice thermal conductivity agrees well with experiment. The results unveil that the dramatic thermal conductivity reduction, about 83% from 300 to 800 K, originates from the enhanced four-phonon process. Our insights on the thermal transport mechanisms might benefit the materials design of thermoelectrics and thermal control.