Molecular dynamics simulations of 3C-SiC have been performed as a function of pressure and temperature. These simulations treat both electrons and atomic nuclei by quantum mechanical methods. While the electronic structure of the solid is described by an efficient tight-binding Hamiltonian, the nuclei dynamics is treated by the path integral formulation of statistical mechanics. To assess the relevance of nuclear quantum effects, the results of quantum simulations are compared to others where either the Si nuclei, the C nuclei or both atomic nuclei are treated as classical particles. We find that the experimental thermal expansion of 3C-SiC is realistically reproduced by our simulations. The calculated bulk modulus of 3C-SiC and its pressure derivative at room temperature show also good agreement with the available experimental data. The effect of the electron-phonon interaction on the direct electronic gap of 3C-SiC has been calculated as a function of temperature and related to results obtained for bulk diamond and Si. Comparison to available experimental data shows satisfactory agreement, although we observe that the employed tight-binding model tends to overestimate the magnitude of the electron-phonon interaction. The effect of treating the atomic nuclei as classical particles on the direct gap of 3C-SiC has been assessed. We find that non-linear quantum effects related to the atomic masses are particularly relevant at temperatures below 250 K.
Incongruent Melting and Phase Diagram of SiC from Machine Learning Molecular Dynamics
Harvard John A. Paulson School of Engineering and Applied Sciences（哈佛大学约翰·A·保尔森工程与应用科学学院）；Ruhr-Universität Bochum（波鸿鲁尔大学）；Robert Bosch GmbH（罗伯特·博世有限公司）；Robert Bosch LLC（罗伯特·博世有限责任公司）
Interfacial Coupling Controls Molecular Epitaxy of HMTP on Graphene/SiC
Masaryk University（马萨里克大学）；Brno University of Technology（布尔诺理工大学）；Charles University（查理大学）；Institute of Physical Engineering, Brno University of Technology（布尔诺理工大学物理工程学院）
Modeling of silver transport in cubic SiC: Integrating molecular dynamics, bounds averaging, and uncertainty quantification
North Carolina State University（北卡罗来纳州立大学）；Idaho National Laboratory（爱达荷国家实验室）；Pennsylvania State University（宾夕法尼亚州立大学）；Entergy Operations Inc.（安特吉运营公司）；Electric Power Research Institute（电力研究院）
Atomistic mechanism of graphene growth on SiC substrate: Large-scale molecular dynamics simulation based on a new charge-transfer bond-order type potential
Molecular dynamics simulation study of mechanical properties of 3C-SiC with extended defects
V. Lashkaryov Institute of Semiconductor Physics, National Academy of Sciences of Ukraine（乌克兰国家科学院 V. 拉什卡拉里夫半导体物理研究所）；Educational Scientific Institute of High Technologies, Taras Shevchenko National University of Kyiv（基辅塔拉斯舍甫琴科国立大学高等技术教育科学研究所）；National Technical University of Ukraine “Igor Sikorsky Kyiv Polytechnic Institute”（乌克兰国立技术大学“伊戈尔·西科尔斯基基辅理工学院”）
Interfacial thermal transport in Si/SiC and SiC/diamond heterostructures: effects of amorphous interlayers and SiC polytypes
K. N. Toosi University of Technology（K.N.托辛理工大学）；Institute for Research in Fundamental Sciences（基础科学研究所）；Imam Khomeini International University（伊玛目霍梅尼国际大学）
Nuclearity of Copper Clusters on hBN/SiC Heterostructure Modulates Molecular Adsorption
Aalto University（阿尔托大学）；European Laboratory for Learning and Intelligent Systems (ELLIS) Institute Finland（欧洲学习与智能系统实验室芬兰研究所）；University of Eastern Finland（芬兰东部大学）；HUN-REN Wigner Research Centre for Physics（匈牙利研究与教育网络维格纳物理研究中心）；Budapest University of Technology and Economics（布达佩斯技术与经济大学）；Loughborough University（拉夫堡大学）
Comparison of the luminous efficiency of Ga- and N-polar In$_{x}$Ga$_{1-x}$N/In$_{y}$Ga$_{1-y}$N quantum wells grown by plasma-assisted molecular beam epitaxy
研究了用等离子体辅助分子束外延技术在GAN和6 H-SiC衬底上生长的Ga和N极性In $_{x}$ Ga $_{1-x}$ N/In $_{y}$ Ga $_{1-y}$ N量子阱的发光特性。与它们的Ga极性对应物形成鲜明对比的是，在独立GAN上制备的N极性量子阱不表现出任何可检测的光致发光。结合量子阱的共振激发的能带分布的理论模拟，使我们能够排除载流子逃逸和随后的表面复合的发光的情况下的原因。为了探索在阱和势垒之间的界面处的高浓度的非辐射缺陷的假设，我们分析了在6 H-SiC上制备的Ga-和N-极性量子阱作为阱宽度的函数。对于Ga和N极性样品都观察到强烈的发光。正如预期的那样，由于量子限制斯塔克效应，Ga极性量子阱的发光随着阱宽的增加而猝灭和红移。相比之下，来自N-极性样品的发光的强度和能量基本上与阱宽度无关。透射电子显微镜显示，N-极性量子阱表现出突然的界面和均匀的组成，排除富In团簇的发射作为这种异常行为的原因。利用空间分辨阴极发光光谱，阐明了N-极性量子阱发光的微观起源。无论阱宽，发光被发现不是源于N-极性量子阱，但从半极性方面的V-坑缺陷。这些结果对等离子体辅助分子束外延生长的N极性量子阱用于长波长发光二极管的发展潜力提出了严重的质疑。目前尚待观察的是，非常规的生长条件是否能够显著降低非辐射缺陷的浓度。
Elastic properties of cubic silicon carbide with Si vacancies
Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas (CSIC)（马德里材料科学研究所，西班牙国家科学研究委员会）；CNR-IOM Democritos National Simulation Center, Istituto Officina dei Materiali（意大利国家研究委员会材料研究所德谟克利特国家模拟中心）
Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Warm, Dense MgSiO$_3$
为了提供一个全面的理论描述MgSiO $_3$在极端条件下，我们结合从路径积分蒙特卡罗（PIMC）和密度泛函分子动力学模拟（DFT-MD）的结果，并产生一个一致的状态方程，这种材料。我们考虑了从10 $^4$到10 $^8$ K和从0.321到64.2 g $\,$ cm $^{-3}$（0.1到20倍的环境密度）的广泛的温度和密度条件。我们研究了L和K壳层电子是如何随着温度和压力的增加而电离的。我们推导了冲击Hugoniot曲线，并与实验结果进行了比较。我们的Hugoniot曲线是在很好的协议与实验，我们预测一个广泛的压缩最大值，主要是由K壳层电离的所有三个核，而峰值压缩比为4.70时，获得的Si和Mg核电离。最后分析了液体的热容和结构性质。
The influence of implantation conditions on dopant activation in Al-implanted 4H-SiC: A MD study applying an Al potential fitted to DFT barriers
CDL for Multi-Scale Process Modeling of Semiconductor Devices and Sensors, at the Institute for Microelectronics, TU Wien（维也纳工业大学微电子研究所多尺度半导体器件与传感器工艺建模中心）；Silvaco Europe Ltd.（Silvaco欧洲有限公司）
