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1.
γ-Si3N4在高压下的电子结构和物理性质研究   总被引:1,自引:1,他引:1       下载免费PDF全文
采用基于密度泛函平面波赝势方法(PWP)和广义梯度近似(GGA-PW91),计算了不同压强下γ-Si3N4的电子结构、光学性质和力学性质.基于计算结果,分析讨论了γ-Si3N4各物理参数随外压力的变化规律.计算表明,γ-Si3N4是一种适合于在高压条件下工作的材料.  相似文献   

2.
利用扫描隧道显微镜(STM)对Si(111)在氨气气氛下进行氮化所获得的氮化硅薄膜形貌和表面结构进行了系统分析,结果表明在1075-1275 K的温度下对Si(111)进行氮化可以获得较平整的晶态β-Si3N4薄膜,并在氮化膜表面观察到了Si3N4(0001)表面的(4×4)再构.  相似文献   

3.
分别用PW91,B3LYP两种密度泛函方法和全电子高斯基组对β-Si3N4的几何结构进行全优化(包括晶格参数和原子坐标),结果和实验值符合良好. 同时计算了能带结构和态密度. 在此基础上分别用上述两种方法计算了Γ点拉曼振动频率,并按对称性进行分类,将得到的11种拉曼活性模式的频率值与实验值以及其他文献值进行了比较,进一步确定了Ag模式为中等频率,值约459cm-1. 计算结果表明,B3LYP总体计算结果优于PW91. 对于中低频段的拉曼频率,两者与实验值相差最大为2和17cm-1. 对于高频段,两者与实验值相差最大为16和35cm-1. 同时计算了β-Si3N4的Γ点红外振动频率,通过对比实验结果,将其红外光谱进行了归属.  相似文献   

4.
陈东  余本海 《中国物理 B》2013,22(2):23104-023104
The equilibrium crystal structures,lattice parameters,elastic constants,and elastic moduli of the polymorphs α-,β-,and γ-Si3N4,have been calculated by first-principles method.β-Si3N4 is ductile in nature and has an ionic bonding.γSi3N4 is found to be a brittle material and has covalent chemical bonds,especially at high pressures.The phase boundary of the β→γ transition is obtained and a positive slope is found.This indicates that at higher temperatures it requires higher pressures to synthesize γ-Si3N4.On the other hand,the α→γ phase boundary can be described as P = 14.37198+ 3.27 × 10?3T-7.83911 × 10?7T2-3.13552 × 10?10T3.The phase transition from α-to γ-Si3N4 occurs at 16.1 GPa and 1700 K.Then,the dependencies of bulk modulus,heat capacity,and thermal expansion on the pressure P are obtained in the ranges of 0 GPa-30 GPa and 0 K-2000 K.Significant features in these properties are observed at high temperatures.It turns out that the thermal expansion of γ-Si3N4 is larger than that of α-Si3N4 over wide pressure and temperature ranges.The evolutions of the heat capacity with temperature for the Si3N4 polymorphs are close to each other,which are important for possible applications of Si3N4.  相似文献   

5.
氮化硅在常态下的两种已知物相(α和β相)均为六方结构,最近新发现第3种具有立方尖晶石结构的氮化硅(以下称立方氮化硅或γ-Si3N4)可通过高温高压条件合成得到,是继金刚石、立方氮化硼之后的又一种超硬材料。各国学者在合成立方氮化硅的研究中开展了积极的工作,然而,目前所用的技术手段仅能合成出极少量的γ-Si3N4粉体样品,无法进一步开展其块体材料的研究,并制约了该新材料在工业技术中的应用。  相似文献   

6.
The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α-and β-Si3N4.The ground-state parameters accord quite well with the experimental data.Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K.The α→β phase transformation would not occur in a pressure range of 0-40 GPa and a temperature range of 0-300 K.Actually,the α→β transition occurs at 1600 K and 7.98 GPa.For α-and β-Si3N4,the c axes are slightly more incompressible than the a axes.We conclude that β-Si3N4 is a hard material and ductile in nature.On the other hand,β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0-10 GPa.Besides,the thermodynamic properties such as entropy,heat capacity,and Debye temperature of α-and β-Si3N4 are determined at various temperatures and pressures.Significant features in these properties are observed at high temperature.The calculated results are in good agreement with available experimental data and previous theoretical values.Many fundamental solid-state properties are reported at high pressure and high temperature.Therefore,our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.  相似文献   

7.
余本海  陈东 《中国物理 B》2012,21(6):60508-060508
The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α-and β-Si3N4.The ground-state parameters accord quite well with the experimental data.Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K.The α→β phase transformation would not occur in a pressure range of 0-40 GPa and a temperature range of 0-300 K.Actually,the α→β transition occurs at 1600 K and 7.98 GPa.For α-and β-Si3N4,the c axes are slightly more incompressible than the a axes.We conclude that β-Si3N4 is a hard material and ductile in nature.On the other hand,β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0-10 GPa.Besides,the thermodynamic properties such as entropy,heat capacity,and Debye temperature of α-and β-Si3N4 are determined at various temperatures and pressures.Significant features in these properties are observed at high temperature.The calculated results are in good agreement with available experimental data and previous theoretical values.Many fundamental solid-state properties are reported at high pressure and high temperature.Therefore,our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.  相似文献   

8.
采用基于密度泛函理论的线性丸盒轨道原子球近似(LMTO-ASA)从头计算方法,研究了β-C3N4,β-Si3N4和β-Ge3N4的能带结构,得到了它们的能隙分别为:4.1751,5.1788和4.0279eV。对于β-C3N4,由于N的部分2p电子占据了非键轨道,禁带宽度较窄;对于β-Si3N4关键词:  相似文献   

9.
The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α-and β-Si3N4. The ground-state parameters accord quite well with the experimental data. Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K. The α → β phase transformation would not occur in a pressure range of 0-40 (3Pa and a temperature range of 0 300 K. Actually, the α → β transition occurs at 1600 K and 7.98 GPa. For α-and β-Si3N4, the c axes are slightly more incompressible than the a axes. We conclude that β-Si3N4 is a hard material and ductile in nature. On the other hand, β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0 - 010 GPa. Besides, the thermodynamic properties such as entropy, heat capacity, and Debye temperature of α-and β-Si3N4 are determined at various temperatures and pressures. Significant features in these properties are observed at high temperature. The calculated results are in good agreement with available experimental data and previous theoretical values. Many fundamental solid-state properties are reported at high pressure and high temperature. Therefore, our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.  相似文献   

10.
Total dose effects and single event effects on radiation-hardened power vertical double-diffusion metal oxide semiconductor(VDMOS) devices with composite SiO2-Si3N4 film gates are investigated.The relationships among the important electrical parameters of the samples with different thickness SiO2-Si3N4 films,such as threshold voltage,breakdown voltage,and on-state resistance in accumulated dose,are discussed.The total dose experiment results show that the breakdown voltage and the on-state resistance barely change with the accumulated dose.However,the relationships between the threshold voltages of the samples and the accumulated dose are more complex,and not only positively drift,but also negatively drift.At the end of the total dose experiment,we select the group of samples which have the smaller threshold voltage shift to carry out the single event effect studies.We find that the samples with appropriate thickness ratio SiO2-Si3N4 films have a good radiation-hardening ability.This method may be useful in solving both the SEGR and the total dose problems with the composite SiO2-Si3N4 films.  相似文献   

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