Article
Thermodynamics
Zhan Liu, Xiaoyu Sun, Jialiang Xie, Xin Zhang, Junhui Li
Summary: This paper investigates the thermal conductivity of BNNS/epoxy composites and the effects of covalent and non-covalent functionalization on the thermal performance. It is found that functionalization reduces the intrinsic thermal conductivity of BNNS while enhancing the interfacial thermal conductance with epoxy. The study identifies a critical size where functionalization can improve the thermal conductivity of the composite. The results provide important theoretical guidance for the preparation of high thermal conductivity BNNS/epoxy composites.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Thermodynamics
Chao Li, Jie Wang, Yunhe Sheng, Lina Yang, Yu Su
Summary: In this study, the strain effect on the interfacial thermal resistance between graphene and silicon was investigated through molecular dynamics computation. It was found that the interfacial thermal resistance gradually increases with the increase of tensile strain in graphene within a certain range, mainly due to the decrease in the overlap of vibrational density of states between graphene and silicon. However, there is no monotonic increase in the interfacial thermal resistance with the overall tensile strain applied on both graphene and silicon. The results also showed that the interfacial thermal resistances under various residual tensile strains gradually decrease and converge as the compressive strain increases, and the out-of-plane motion dominates the interfacial heat conduction.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Materials Science, Ceramics
Xin Qi, Xudong Luo, Ling Zhang
Summary: In this study, low carbon content and high thermal shock resistance MgO-Mg2SiO4-SiC-C refractories were prepared. By analyzing the Hasselman thermal shock stability factor, it was found that reducing the thermal expansion coefficient, increasing the elastic modulus, and improving the fracture toughness contribute to enhancing the thermal shock resistance of the refractories. Molecular dynamics simulations demonstrated that SiC and Mg2SiO4 could serve as media for indirectly binding MgO and C, which effectively strengthened the refractories.
CERAMICS INTERNATIONAL
(2023)
Article
Thermodynamics
Yixuan Xue, Harold S. Park, Jin-Wu Jiang
Summary: In this study, we demonstrate that the interfacial thermal resistance in graphene/fullerene/graphene sandwiches can be switchable and show a step-like change by varying the number of fullerenes. This switchable phenomenon is achieved by a structural transition between the graphene layers. The study also shows that mechanical strain or temperature variation can achieve the same switchable effect. This work highlights the potential application of sandwich-like nanoscale heterostructures in switchable thermal devices.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Materials Science, Multidisciplinary
Qing-Xiang Pei, Jun-Yan Guo, Ady Suwardi, Gang Zhang
Summary: In this study, the phonon interfacial thermal conductance (ITC) in Bi2Te3/Au and Bi2Te3/Cu was investigated using non-equilibrium molecular dynamics simulations. It was found that the ITC in Bi2Te3/Cu is 3-fold higher than that in Bi2Te3/Au. Both the stronger interfacial van der Waals interaction and phonon coupling were found to contribute to the higher ITC in Bi2Te3/Cu. Furthermore, the ITC of Bi2Te3/Au and Bi2Te3/Cu can be effectively tuned by mechanical strain, with a 0.04 compressive strain leading to a 120% and 62% increase in ITC, respectively.
MATERIALS TODAY PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Ahmet Emin Senturk
Summary: This study investigates the interfacial thermal resistance and mechanical properties of hybrid C3N-BC3 structure using molecular dynamics simulation. Vacancy atom types and positions significantly affect the interfacial thermal resistance and mechanical properties. Additionally, temperature and strain rate variations also influence the mechanical properties.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Polymer Science
Qingzhu He, Jiaqing Liu, Muhan Zhang, Zhanyu Zhai, Bingyan Jiang
Summary: CFRT composites have been widely used in the automotive field due to their light weight and high strength. SRE heating offers a solution to reduce the high energy consumption in the conventional process. XPS analysis reveals that SRE heating can degrade the epoxy groups on the CF surface. MD simulation shows that the bonding strength between PP and E44 sizing agent is weaker than that between CF and PP, and there are no interaction modes between PP and E44 except for van der Waals and electrostatic adsorption.
Article
Thermodynamics
Haiyang Li, Jun Wang, Guodong Xia
Summary: This paper studies the mechanism of heat transfer through solid-liquid interfaces. It is found that the interfacial heat transfer can be enhanced by increasing interfacial coupling strength or introducing nanostructured surfaces. The underlying mechanism of the interfacial thermal transport is analyzed based on various calculation results.
JOURNAL OF THERMAL SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Ahmet Emin Senturk
Summary: The mechanical properties and interfacial thermal resistance of hybrid BC6N-BC2N structure were investigated. Different vacancy atom types had dramatic effects on the properties. Vacancy defects at the interface increased the interfacial thermal resistance, with C atom vacancies having the highest effect. Vacancy defects along the interface had greater influence on the interfacial thermal resistance than those throughout the structure. The mechanical properties of the hybrid structure were also affected by strain rates and temperatures, with higher temperature and lower strain rate having more pronounced effects. The concentration of defects was found to reduce the mechanical properties, with C atom vacancies having the most significant impact.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Physical
Monir Hosseini Anvari, Phillip Choi, Qingxia Liu
Summary: The study aimed to develop force field parameters for describing the millerite structure and investigate its interfacial properties under varying conditions. Surface energy estimation and evaluation of collector physisorption were conducted, along with examination of changes in surface contact angle upon oxidization.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Lijian Song, Youchen Zhang, Jin Zhan, Ying An, Weimin Yang, Jing Tan, Lisheng Cheng
Summary: As electrical technologies improve, rapid heat dissipation in dense-power and miniaturized electronic devices becomes crucial. Scientists have developed thermal-conductive materials to enhance heat dissipation, and polymer composites have attracted attention due to their lightweight, anti-corrosion, and electrical insulating properties. Interfacial thermal resistance (ITR) is a critical factor in improving the thermal conductivity of composites. Molecular dynamic (MD) simulations have shown potential in interpreting and predicting macroscopic thermal phenomena, but validation is necessary for reliable and meaningful results.
MOLECULAR SIMULATION
(2022)
Article
Physics, Multidisciplinary
F. Deissenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, S. Wippermann
Summary: Our novel approach samples the canonical ensemble at constant temperature and applied electric potential, easily implemented in any density-functional theory code. Using thermopotentiostat molecular dynamics simulations, we can calculate the dielectric constant of nanoconfined water without assumptions for dielectric volume. Compared to traditional methods, our technique reduces computational time significantly.
PHYSICAL REVIEW LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Wei Yang, Mengtao Zhang, Kun Wang, Jian Qiao, Yun Chen, Fangyuan Sun, Kun Zheng, Yushun Zhao, Daili Feng
Summary: This study investigated the interfacial thermal resistance between different functionalized aluminas and epoxy composites using molecular dynamics, and found that aminopropyltriethoxysilane terminating with -NH2 had the best effect on reducing the interfacial thermal resistance up to 66.67%. The mechanism of interfacial thermal resistance reduction was analyzed through vibrational density of state and overlapping energy, and the effect of functionalization on interfacial heat transfer was demonstrated through local thermal analysis.
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
(2023)
Article
Thermodynamics
Dan-Dan Su, Xiao-Bin Li, Hong-Na Zhang, Feng-Chen Li
Summary: The boiling heat transfer of low-boiling-point working fluid is a common heat dissipation technology in electronic equipment cooling. This study analyzed the interfacial boiling behavior of R134a under different conditions and found that factors such as the initial thickness of the liquid film, solid-liquid interaction force, and initial temperature significantly affect the boiling mode and thermal resistance.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2024)
Article
Thermodynamics
Shixian Zeng, Rui Xue, Roozbeh Sabetvand
Summary: This study investigates the heat transfer of copper nanoparticles and ammonia refrigerant in a nanochannel using molecular dynamics simulation. The results demonstrate that increasing the electric field frequency leads to a longer phase change time and a lower thermal conductivity. The study also examines the effect of different cavities on the atomic and thermal behavior of the simulated samples, revealing that samples with cubic cavities exhibit the highest thermal conductivity.
INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER
(2022)
Article
Physics, Applied
Dengke Ma, Yunshan Zhao, Lifa Zhang
Summary: This study investigates the thermal conductance and spectral characteristics of Si/Ge interfaces with mass-graded interlayers, revealing a non-monotonic relationship between ITC and layer thickness/number. The elastic and inelastic processes at interfaces have distinct effects on ITC, emphasizing the importance of controlling both processes for efficient heat dissipation in electronics.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Physics, Condensed Matter
Dengke Ma, Yunshan Zhao, Lifa Zhang
Summary: By studying the thermal conductivity of heterogeneous nano cross junction through molecular dynamics simulation, it is found that adjusting the atomic mass of side wires can enhance or decrease the thermal conductivity, providing a mechanism for further strengthening the resonant hybridization effect.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Multidisciplinary
Hao Chen, Weikang Wu, Jiaojiao Zhu, Zhengning Yang, Weikang Gong, Weibo Gao, Shengyuan A. Yang, Lifa Zhang
Summary: This study reveals an intrinsic connection between the chiralities of a crystal structure and its phonon excitations, leading to the realization of a chiral phonon diode effect in chiral crystals.
Article
Physics, Multidisciplinary
Longkai Lu, Dengke Ma, Ming Zhong, Lifa Zhang
Summary: Temperature oscillations are observed in one-dimensional superlattices due to the localization of high frequency phonons.
NEW JOURNAL OF PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Jiaojiao Zhu, Weikang Wu, Jianzhou Zhao, Hao Chen, Lifa Zhang, Shengyuan A. Yang
Summary: The study reveals a unique class of topological phonons - symmetry-enforced nodal-chain phonons, which exist in five space groups with distinct patterns in tetragonal and cubic systems. These phonons are guaranteed to exist at non-time-reversal-invariant-momentum points due to the vector basis symmetry of phonons, which is a feature limited to phononic systems. Additionally, first-principles calculations identify K2O as a material hosting these nodal-chain phonons with the effect of LO-TO splitting helping to expose them in a large frequency window.
NPJ QUANTUM MATERIALS
(2022)
Review
Physics, Condensed Matter
Dengke Ma, Yuheng Xing, Lifa Zhang
Summary: This review focuses on the importance of heat dissipation and the decrease of interfacial thermal resistance (ITR) for integrated electronics and Li-ion battery-based devices. It discusses the widely used strategy of introducing interlayer to achieve this goal and the bonding effect and bridging effect as mechanisms to decrease ITR. Simulative and experimental studies are reviewed to explore the use of these effects in real materials and practical systems. The review also discusses the design rules and optimization of interlayers using machine learning algorithms, and proposes challenges and future directions in this field.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Chemistry, Multidisciplinary
Dingbo Zhang, Ke Wang, Shuai Chen, Lifa Zhang, Yuxiang Ni, Gang Zhang
Summary: Based on ab initio calculations and the phonon Boltzmann transport equation, this study found that magnetic phase transitions can significantly change the thermal conductivity of monolayer MnPS3. The study sheds light on the understanding of phonon thermal conductivity in 2D magnets and provides a practical method for the realization of 2D thermal switching devices. It has a broad range of novel applications including energy conversion and thermal management.
Article
Nanoscience & Nanotechnology
Yihong Pan, Guohuan Xiong, Fangfang Zhou, Xiaoting Li, Xiaolong Zhang, Jiayan Zhang
Summary: This study aims to explore the recovery potential of different aquatic plants to arsenic-polluted water and study the absorption and accumulation of arsenic in plants. The experimental results showed that Hydrilla verticillata had a greater ability to absorb and accumulate arsenic, making it suitable for remediation of water environments.
Article
Materials Science, Multidisciplinary
Guohuan Xiong, Hao Chen, Dengke Ma, Lifa Zhang
Summary: This study theoretically predicts the effective magnetic fields induced by chiral phonons using a point-charge model. It shows that these magnetic fields can manipulate the Curie temperature and spontaneous magnetization in ferromagnetic materials or even general materials.
Article
Materials Science, Multidisciplinary
Yuheng Xing, Hao Chen, Ning Xu, Xiao Li, Lifa Zhang
Summary: In this study, we demonstrate valley magnons and valley modulations in a kagome ferromagnetic lattice. By introducing Dzyaloshinskii-Moriya and staggered exchange interactions, it is found that valley Hall effect and anomalous Hall effect, as well as a series of topological phase transitions of magnons can be achieved. These findings provide new insights into the application of spin and valley degrees of freedom.
Article
Materials Science, Multidisciplinary
Qianqian Wang, Si Li, Jiaojiao Zhu, Hao Chen, Weikang Wu, Weibo Gao, Lifa Zhang, Shengyuan A. Yang
Summary: This study investigates chiral phonons in crystal lattices with fourfold rotational symmetry. It is found that the realization of C-4 chiral phonons in two-dimensional square lattices requires the breaking of time-reversal symmetry, while in three-dimensional chiral tetragonal lattices, they can exist on a C-4-invariant path. These phonons have the advantage of being more readily coupled with optical transitions, facilitating their experimental detection.
Article
Materials Science, Multidisciplinary
Jiaojiao Zhu, Weikang Wu, Jianzhou Zhao, Cong Chen, Qianqian Wang, Xian-Lei Sheng, Lifa Zhang, Y. X. Zhao, Shengyuan A. Yang
Summary: In this study, phonons in 2D graphyne family materials were investigated using first-principle calculations and topology/symmetry analysis. It was found that phonons in both graphdiyne and gamma-graphyne exhibit a second-order topology and the existence of protected phonon corner modes was verified. Additionally, a 3D real Chern insulator state for phonons in 3D graphdiyne was demonstrated.
Article
Materials Science, Multidisciplinary
Guohuan Xiong, Zhizhou Yu, Lifa Zhang
Summary: In this study, we predict and explore the interband chiral phonon transfer in a honeycomb lattice with an external magnetic field. The transfer of chiral phonons is accompanied by band inversions and the opening or closing of bandgaps, which can be attributed to the abrupt change of phonon band topology. The signs of phonon magnetic moments tend to be the same with increasing strength of the magnetic field, leading to an increasing phonon magnetic moment. Our findings enrich the understanding of chiral phonons and may provide theoretical guidance for manipulating chiral phonons with an external magnetic field.
