Article
Chemistry, Physical
Raquel Yanes-Rodriguez, Adriana Cabrera-Ramirez, Rita Prosmiti
Summary: In this study, the stability and interactions of specific clathrate hydrates are investigated by first-principles computations. The results show that both He@sI and He@sII clathrate hydrates are stable under the given conditions, with He@sII being the most energetically favorable.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Joakim Brorsson, Anders E. C. Palmqvist, Paul Erhart
Summary: The study demonstrates that pseudobinary Ba8AlxGayGe46-x-y clathrates undergo order-disorder transitions with varying temperatures, with Ga-containing systems exhibiting lower transition temperatures than Al-containing systems. Experimental Al and Ga site occupation factors show partial agreement with simulated results, while the challenges in synthesizing Ba8AlxGe46-x and Ba8AlxSi46-x samples near the stoichiometric 16:30 composition ratio are explained.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Ceramics
Yiming Li, Xuanyu Meng, Qian Chen, Jiatong Zhu, Jie Xu, Michael J. Reece, Feng Gao
Summary: By combining theoretical calculations and experiments, it was found that LaSmZr2O7 exhibits good mechanical and thermal properties, with the highest hardness achieved at a Sm3+ doping rate of 50%. This material can serve as a potential option for thermal barrier coating applications.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Materials Science, Ceramics
Yue Zhou, William G. Fahrenholtz, Joseph Graham, Gregory E. Hilmas
Summary: This study investigates the lattice thermal conductivities and thermodynamic properties of Zr2C and Zr2CO through first-principles calculations. The results show that filling oxygen in the lattice enhances the mechanical properties of Zr2C and reduces its lattice thermal conductivity, while Zr2CO exhibits higher heat capacity and thermal expansion coefficient.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Thermodynamics
Yanan Xiao, Junru Wang, Yinchang Zhao, Sheng Meng, Zhenhong Dai
Summary: In this paper, the lattice thermal conductivity of various carbon allotropes with different crystal structures was systematically studied, and it was found that the lattice thermal conductivity is proportional to bulk modulus. These findings can be used to estimate the thermal conductivity of carbon allotropes and guide future thermoelectric device designs.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2022)
Article
Chemistry, Physical
Andrew Dopilka, Amanda Childs, Svilen Bobev, Candace K. Chan
Summary: The guest-free type II Si clathrate displays unique electrochemical reactions with Li, forming an amorphous lithium silicide phase at higher voltages. The early amorphization and formation of a phase with larger Si-Si bonding amount differentiate it from diamond cubic Si electrodes. Topotactic insertion of Li enables modified reaction pathways leading to more homogeneous lithiation, beneficial for Li-ion battery applications.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Bo Niu, Lixiang Zhong, Wei Hao, Zhihua Yang, Xiaoming Duan, Delong Cai, Peigang He, Dechang Jia, Shuzhou Li, Yu Zhou
Summary: This study determined the TEC and k values of h-BN using the QHA method and BTE theory, revealing significant anisotropy in the material. The calculated results showed small negative in-plane values and large positive cross-plane values for TEC at 300K. The anisotropy of TEC and k was mainly influenced by the anisotropic isothermal bulk modulus and low-frequency out-of-plane longitudinal phonon modes.
SCIENCE CHINA-MATERIALS
(2021)
Article
Materials Science, Ceramics
Yunxuan Zhou, Mengdi Gan, Wei Yu, Xiaoyu Chong, Jing Feng
Summary: In this study, the thermal and mechanical properties of polymorphous yttrium tantalate (YTaO4) ceramics were systematically investigated under finite temperature using first-principles calculations combined with quasi-harmonic approximation. Results showed significant variations in thermal expansion coefficients and Young's modulus among different phases, with M YTaO4 exhibiting lower values than T YTaO4. The study also highlighted the strong O-Ta bond compared to O-O and O-Y bonds, leading to a higher modulus.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Jianguo Zhu, Diwei Shi
Summary: In this study, the thermodynamic stability and kinetic stability of U-Th-O ternary compounds were utilized to reveal hidden stable structures. The calculation results showed significant orbital hybridization between the added Th and O atoms at -5 eV. Moreover, the U-Th-O ternary compound exhibited a high degree of isotropy with a Young's modulus of approximately 200 GPa in all three directions. Future research will focus on studying the changes in properties, such as thermal conductivity, of the U-Th-O ternary compound to provide a data basis for its application in reactors.
Article
Materials Science, Ceramics
Shiqiang Hao, Qi-Jun Hong, Michael C. Gao
Summary: It is found that the self-forming CrTaO4 oxide scale exhibits better oxidation protection for refractory high-entropy alloys compared to Cr2O3. In this study, the phase stability, mechanical properties, and thermal properties of three polymorphous phases of CrTaO4 are investigated using first-principles density functional theory calculations. The results show that all three phases are mechanically stable, but exhibit thermal softening with increasing temperature. The rutile I4(1)md phase shows the highest apparent bulk coefficient of thermal expansion and the lowest lattice thermal conductivity. The melting point of CrTaO4 is predicted to be between 1975 and 2449 K. This work provides a comprehensive theoretical understanding of the properties of CrTaO4 and offers a computational design strategy for improving the oxidation resistance of refractory alloys at high temperatures.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Ceramics
Huahai Shen, Menglu Li, Pengcheng Li, Haiyan Xiao, Haibin Zhang, Xiaotao Zu
Summary: First-principles calculations were used to investigate defect formation and its effect on the thermodynamic properties of Pu2Zr2O7. The study found that Pu-Zr antisite and O-8a interstitial defects are easily formed in Pu2Zr2O7, decreasing elastic moduli and Debye temperature, while increasing ductility. Compared to other zirconate pyrochlores, Pu2Zr2O7 is suggested to be less resistant to radiation-induced amorphization. The study highlights the significant influence of defects created by self-radiation on the thermophysical properties of Pu2Zr2O7.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Engineering, Environmental
Zhenren Gao, Pengbo Lyu, Changfu Xu, Lizhong Sun
Summary: In this study, the effects of partial anion substitution on the luminescent properties of A2BX6-type tin halide perovskites were investigated using Cs2SnBr6 as an example. It was found that Cs2SnBr6 remained stable upon partial anion substitution and showed enhanced light emissions with tunable band gaps. The researchers believe that these findings would contribute to the design of tin halide perovskites with better luminescent properties.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Physics, Condensed Matter
Maryam Rouzbehi, Ali Kazempour, Aliasghar Shokri, Leila Gholamzadeh
Summary: The study explores the impact of doping on the transport properties of HfH2. It is found that at low doping levels, both electrical and thermal conductivities increase with electron carrier concentrations, while irregular behavior is observed in the hole carrier concentration regime. Additionally, the results indicate that hole doping is more effective in achieving lower electron thermal conductivity in comparison to pure HfH2.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Chemistry, Inorganic & Nuclear
Niharendu Barman, Arabinda Barman, Prabir Kumar Haldar
Summary: In this study, computational methods were used to evaluate the thermoelectric properties of KBaBi, revealing promising ZT values especially for p-type conductivity along the c-axis. KBaBi demonstrates potential for high thermoelectric performance, particularly in terms of electrical conductivity along the c-axis.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Physics, Condensed Matter
Yu-Huan Li, Tian Zhang, Zhao-Yi Zeng, Xiang-Rong Chen, Hua-Yun Geng
Summary: In this study, the phonon and electronic transport properties of ZrBeSi were systematically investigated using first-principles calculations and the Boltzmann transport theory. The results show that ZrBeSi has a large lattice thermal conductivity and weak phonon scattering. The electronic transport properties exhibit strong anisotropy in both a and b directions. Additionally, ZrBeSi demonstrates good heat conduction ability and the figure of merit reaches a maximum at high temperature.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
