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对碳原子在硬质合金(WC-Co)表面的自组装及石墨烯生长过程进行了分子动力学模拟.揭示石墨烯生长中的碳原子沉积、不同长度碳链形成,以及碳链向多边形转变和石墨烯缺陷愈合及自修复过程.研究温度和碳沉积速率对高质量石墨烯生长的影响.模拟结果发现,低温生长的石墨烯缺陷较多,质量较低;高温有助于石墨烯生长,但是高温会对基底造成损伤,使生长的石墨烯表面平整度降低.较高的沉积速率,获得较高的石墨烯形核率,分布较为均匀,但是存在较多的缺陷,而低的沉积速率有助于碳原子的迁移,导致碳原子出现团聚,降低石墨烯质量.因此,选择合适的沉积温度和沉积速率有助于生长高质量石墨烯.仿真优化参数即沉积温度为1300 K,沉积速率为10 ps/C时,生长的石墨烯表面平整度较高(RMS=1.615),且保持着数目较多的基本单元(N=71),质量较好. 相似文献
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采用固相反应法制备了系列样品TixNi1-xFe2O4 (x=0.0, 0.1, 0.2, 0.3, 0.4). 室温下的X射线衍射谱表明样品全部为(A)[B]2O4型单相立方尖晶石结构, 属于空间群Fd3m. 样品的晶格常数随Ti掺杂量的增加而增大. 样品在10 K温度下的比饱和磁化强度σS随着Ti掺杂量x的增加逐渐减小. 研究发现, 当Ti掺杂量x≥ 0.2时, 磁化强度σ随温度T的变化曲线出现两个转变温度TL和TN. 当温度低于TN时, 磁化强度明显减小; 当温度达到TN时, dσ/dT具有最大值. σ-T曲线的这些特征表明, 由于Ti掺杂在样品中出现了附加的反铁磁结构. 这说明样品中的Ti离子不是无磁性的+4价离子, 而是以+2和+3价态存在, 其离子磁矩的方向与Fe和Ni离子的磁矩方向相反. 利用本课题组提出的量子力学方势垒模型拟合样品在10 K温度下的磁矩, 得到了Ti, Fe和Ni三种阳离子在(A)位和[B]位的分布情况, 并发现在所有掺杂样品中, 80%的Ti离子以+2价态占据尖晶石结构的[B]位. 相似文献
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Self-screening of the polarized electric field in wurtzite gallium nitride along [0001] direction 下载免费PDF全文
Qiu-Ling Qiu 《中国物理 B》2022,31(4):47103-047103
The strong polarization effect of GaN-based materials is widely used in high-performance devices such as white-light-emitting diodes (white LEDs), high electron mobility transistors (HEMTs), and GaN polarization superjunctions. However, the current researches on the polarization mechanism of GaN-based materials are not sufficient. In this paper, we studied the influence of polarization on electric field and energy band characteristics of Ga-face GaN bulk materials by using a combination of theoretical analysis and semiconductor technology computer-aided design (TCAD) simulation. The self-screening effect in Ga-face bulk GaN under ideal and non-ideal conditions is studied respectively. We believe that the formation of high-density two-dimensional electron gas (2DEG) in GaN is the accumulation of screening charges. We also clarify the source and accumulation of the screening charges caused by the GaN self-screening effect in this paper and aim to guide the design and optimization of high-performance GaN-based devices. 相似文献
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随着旅游事业的不断发展,西藏的食品行业迫切需要扩大品种、提高质量。自治区人民政府拨给拉萨食品厂专款,准备扩大生产。但是,由于西藏技术力量薄弱,且条件(如电力、湿度等等)与内地不同,照搬内地的配方经常行不通.例如,食品厂主要技术人员在上海学了三年,学了一百零六种点心的作法,回来只能作出四种,效果并不理想;对另外一百零二种为何做不出来,摸不清头脑,只好出高工资请外地的师傅来教.如何开展科学试验,是急待解决的问题,正交试验法及时传入西藏,使我们大开眼界,好比久旱遇到了及时雨. 西藏大部分食品都是用酥油和猪油制作的,而汉族同… 相似文献
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The existence of homoclinic orbits is obtained by the variational approach for a class of second order Hamiltonian systems q(t)+▽V(t,q(t))=0,where V(t,x)=-K(t,x)+W(t,x),K(t,x) is neither a quadratic form in x nor periodic in t and W(t,x) is superquadratic in x. 相似文献
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The potential energy surfaces for the butoxy radical dissociation into R·+O on the six low-lying electronic states have been determined with the combined CASSCF and MR-CI methods. The isomerization reactions between the different conformers of 1- and 2-butoxy radicals at the X and B states have been also investigated with the MP2, B3LYP, and CASSCF methods. The non-radiative decay mechanisms of butoxy radicals at the B state have been characterized with the computed potential energy surfaces and intersections. Supported by recent LIF experimental results, it was predicted that the t-butoxy radical would predissociate via the B/C intersection. As to 1- and 2-butoxy radicals, the relative energies of the transition states for the isomerization reactions between conformers at the B state are much lower than those of the B/C intersections, resulting in the predominance of the isomerization in the decay of the B state for 1- and 2-butoxy radicals. 相似文献
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4-羟基-2,5-二甲基-3(2H)呋喃酮经固相[2+2]光环加成反应高立体选择性地合成了新化合物exo-1,6-二羟基-4,9-二甲基-3,8-二氧杂三环[5.3.0.02.6]癸-5,10-二酮(2),其结构经1H NMR,IR,MS,元素分析和X-单晶衍射表征。2属三斜晶系,空间群Pī(#2),晶胞参数a=6.715(3),b=8.005(5),c=5.910(3),α=102.88(4)°,β=101.26(3)°,γ=77.217(9)°,V=298.4(3)3,Mr=256.25,Dc=1.426 g·cm-3,F(000)=136,μ=1.15 cm-1,Z=1,R1=0.081,wR2=0.117.2为anti-头-尾型exo-[2+2]加成产物。 相似文献