基于分子动力学的石墨炔纳米带空位缺陷的导热特性

空位缺陷石墨炔比完整石墨炔更贴近实际材料,而空位缺陷的多样性可导致更丰富的导热特性,因此模拟各种空位缺陷对热导率的影响显得尤为重要.采用非平衡分子动力学方法,通过在纳米带长度方向上施加周期性边界条件,基于AIREBO(adaptive intermolecular reactive empirical bond order)势函数描述碳-碳原子间的相互作用,模拟了300 K时单层石墨炔纳米带乙炔链上单空位缺陷和双空位缺陷以及苯环上单空位缺陷对其热导率的影响,利用Fourier定律计算热导率.模拟结果表明,对于几十纳米尺度范围内的石墨炔纳米带热导率,1)由于声子的散射集中和声子倒逆过程增强,与完美无缺陷的石墨炔纳米带相比,空位缺陷会导致石墨炔纳米带热导率的下降;2)由于声子态密度匹配程度高低的不同,相比于乙炔链上的空位缺陷,苯环的空位缺陷对石墨炔纳米带热导率影响更大,乙炔链上空位缺陷数量对石墨炔纳米带热导率的影响明显;3)由于尺寸效应问题,随着长度增加,石墨炔纳米带热导率会相应增大.本文的研究可为在一定尺度下进行石墨炔纳米带热导率的调控问题提供参考.     

空位缺陷对碳纳米管/石墨烯纳米带导热的影响

本文利用分子动力学方法研究空位缺陷对碳纳米管和石墨烯纳米带导热特性的影响,并分析声子态密度、声子模式参与率探究导热机理。研究表明:空位缺陷引起碳管和纳米带热导率降低,在200～600 K的温度范围内,碳管和纳米带热导率的下降幅度分别可达47.57%、38.84%.碳管和纳米带热导率的降低归因于声子态密度衰减且声子模式参与率较小.由于边界散射作用削弱了缺陷对纳米带热导率的影响,纳米带热导率的降低幅度低于碳管.     

辐照损伤对钨晶格热导率影响的分子动力学研究

钨是最具应用前景的面向等离子体候选材料,但核聚变堆内强烈的辐照环境会使钨的近表面区域产生辐照损伤,进而影响其关键的导热性能.本文构建了包含辐照损伤相关缺陷的晶体钨模型,并采用非平衡分子动力学的方法定量研究了这些缺陷对钨导热性能的影响.结果表明,随中子辐射能量的增加,晶体内部留下的Frenkel缺陷数目增多进而导致钨的晶格热导率降低;间隙原子比空位更易于向晶界偏聚,且钨中的间隙钨原子与空位相比,使晶格热导率下降程度更大.纳米级氦气泡导致晶格热导率的显著降低,气孔率为2.1%时晶格热导率降至完美晶体的约25%.这些不同的缺陷造成不同程度的周围晶格扭曲,增加了声子散射几率,是导致晶格热导率下降的根源.     

不同类型缺陷对多层石墨烯热导率的影响

本文采用分子动力学方法研究了300 K,650 K和1400 K温度下,片层尺寸8.70×7.48 nm2的12层石墨烯在一定数量的空位缺陷、杂质N原子和杂质化学官能团-CH3影响下的热导率。采用频谱能量密度分析方法求解了声子色散关系。结果发现杂质N原子掺杂仅影响了材料内原子质量和键长键角,对热导率影响较小;而-CH_3官能团引入了额外的官能团平动和转动能量,对热导率有一定影响;空位缺陷不仅影响了声子传递,还额外激发了高频声子,对热导率影响最大。     

氮掺杂和空位对石墨烯纳米带热导率影响的分子动力学模拟

石墨烯是近年纳米材料研究领域的一个热点,其独特的热学性质受到了广泛关注,为了实现对石墨烯传热特性的预期与可控,利用氮掺杂和空位缺陷对石墨烯进行改性.采用非平衡态分子动力学方法研究了扶手形石墨烯纳米带中氮掺杂浓度、位置及空位缺陷对热导率影响并从理论上分析了热导率变化原因.研究表明氮掺杂后石墨烯纳米带热导率急剧下降,氮浓度达到30%时,热导率下降了75.8%;氮掺杂位置从冷浴向热浴移动过程中,热导率先近似的呈线性下降后上升;同时发现单原子三角形氮掺杂结构比多原子平行氮掺杂结构对热传递抑制作用强;空位缺陷的存在降低了石墨烯纳米带热导率,空位缺陷位置从冷浴向热浴移动过程中,热导率先下降后上升,空位缺陷距离冷浴边缘长度相对于整个石墨烯纳米带长度的3/10时,热导率达到最小.石墨烯纳米带热导率降低的原因主要源于结构中声子平均自由程和声子移动速度随着氮掺杂浓度、位置及空位缺陷位置的改变发生了明显变化.这些结果有利于纳米尺度下对石墨烯传热过程进行调控及为新材料的合成应用提供了理论支持.     

剪切形变下磷烯的力学和热学性能

磷烯是一种新型的二维半导体材料,近年来得到了研究者们的广泛关注.通过分子动力学模拟对磷烯在剪切形变下的力学和热学性能进行了系统探究.磷烯的剪切力学呈现出各向同性的特点,沿扶手椅与锯齿方向的剪切模量均约为22 GPa.磷烯的断裂强度和极限应变对温度十分敏感,高温会显著削弱磷烯抗剪切形变的能力.无应变时磷烯沿锯齿与扶手椅方向热导率的各向异性比为2.83.当对磷烯施加剪切应变时,磷烯沿扶手椅方向的热导率随着剪切应变的增大而减小,但是剪切应变对磷烯锯齿方向热导率的影响则相对较弱.通过对磷烯的声子态密度分析发现,剪切形变主要对其柔性声子模式的振动特性具有显著影响,使高频声子发生了红移.同时,剪切形变的存在会严重改变晶格的非简谐振动,继而在不同程度上对磷烯声子间的散射产生重要的影响.磷烯声子态密度的改变以及声子散射通道的变化共同决定了其在剪切形变下的导热特性.     

金刚石氮-空位色心的原子自旋声子耦合机理

金刚石氮-空位色心结构因在量子精密测量领域的高灵敏度优势而备受关注.本文引入耦合声子场对氮-空位色心原子自旋进行共振调控,以提高氮-空位色心的自旋跃迁效率.首先,基于波函数和晶格的点阵位移矢量关系,分析了声子与晶格能量交互作用,研究了基于声子共振调控的氮-空位色心的自旋跃迁机理,建立了基于应变诱导的能量转移声子-自旋交互耦合激发模型.其次,基于氮-空位色心晶格振动理论,引入满足布洛赫定理的系数矩阵,建立了不同轴向氮-空位色心第一布里渊区特征区域的声子谱模型.同时,基于德拜模型,考虑热膨胀效应,解析该声子共振系统的声子热平衡性质,并对其比热模型进行研究.最后,基于分子动力学仿真软件CASTEP和密度泛函理论进行第一性原理研究,构建了声子模式下不同轴向氮-空位色心的结构优化模型,并分析了其结构特性、声子特性和热力学特性.研究结果表明,系统声子模式的演化依赖于氮-空位的占位,声子模式强化伴随着热力学熵的降低.含氮-空位色心金刚石的共价键较纯净无缺陷金刚石更弱,热力学性质更不稳定.含氮-空位色心金刚石的声子主共振频段处于THz量级,次共振频率约为[800,1200]MHz.根据次共振频段设计叉指宽度为1.5μm的声表面波共振机构,其中心频率约为930 MHz.在该声子共振调控参数条件下,声子共振调控方法可有效增大氮-空位色心的自旋跃迁概率,实现氮-空位色心原子自旋操控效率的提高.     

低能Pt原子与Pt(111)表面相互作用的分子动力学模拟

利用分子动力学模拟方法详细研究了低能Pt原子与Pt(111)表面的相互作用所导致的表面吸附原子、溅射原子、表面空位的产生及分布规律,给出了表面吸附原子产额、溅射原子产额和表面空位产额随入射Pt原子能量的变化关系.模拟结果显示:溅射产额、表面吸附原子产额和表面空位产额随入射原子的能量的增加而增加,溅射原子、表面吸附原子的分布花样呈3度旋转对称性质;当入射粒子能量高于溅射阈值时,表面吸附原子主要是基体最表面原子的贡献,入射粒子直接成为表面吸附原子的概率很小.其主要原因是:当入射粒子能量高于溅射能量阈值时,入射 关键词： 分子动力学 低能粒子 表面原子产额 空位缺陷 溅射     

单空位缺陷对载能氢原子与石墨层间碰撞的能量交换的影响的分子动力学研究

本文采用分子动力学方法研究空位缺陷对石墨层中碳氢粒子碰撞的影响.将氢原子以不同能量分别向单空位缺陷边缘的两个碳原子轰击,分析了入射氢原子的能量损失、发生吸附反应的能量范围和靶原子的能量传递过程.研究发现,单空位缺陷边缘的碳氢粒子更易发生吸附反应;在碳氢粒子正碰过程中,氢原子随入射能量变化出现了双反射区域;碳氢粒子在空位缺陷边缘吸附后,形成了高结合能的sp²结构,并出现悬挂键,其临近的碳碳键能未降低;单空位缺陷边缘的碳原子吸附氢原子能量的能力强而传递能量的能力弱.这些结果对理解聚变反应 关键词： 面向等离子体材料 分子动力学方法 单空位缺陷     

孔洞缺陷对二维石墨烯/氮化硼横向异质结热传导的调控

本文采用孔洞缺陷来实现对二维石墨烯/氮化硼横向异质结热导率的调控.平衡态分子动力学(EMD)计算结果表明,界面孔洞的引入会降低二维石墨烯/氮化硼横向异质结的热导率.相较于有序的孔洞分布,无序的孔洞分布能够更有效地降低异质结的热导率,这一现象可通过声子安德森局域化来解释.孔洞缺陷的存在导致声子的频率和波失发生变化,从而使声子散射变得更加频繁,孔洞随机分布时,则导致声子波在材料中发生多次反射和散射,最终形成局域振动模式.本研究揭示了孔洞缺陷降低二维石墨烯/氮化硼横向异质结热导率的物理机制,对二维热电材料的结构设计有一定的指导意义.     

Damage of low-energy ion irradiation on copper nanowire: molecular dynamics simulation

Physical and chemical phenomena of low-energy ion irradiation on solid surfaces have been studied systematically for many years, due to the wide applications in surface modification, ion implantation and thin-film growth. Recently the bombardment of nano-scale materials with low-energy ions gained much attention. Comared to bulk materials, nano-scale materials show different physical and chemical properties. In this article, we employed molecular dynamics simulations to study the damage caused by low-energy ion irradiation on copper nanowires. By simulating the ion bombardment of 5 different incident energies, namely, 1~keV, 2~keV, 3~keV, 4~keV and 5~keV, we found that the sputtering yield of the incident ion is linearly proportional to the energies of incident ions. Low-energy impacts mainly induce surface damage to the nanowires, and only a few bulk defects were observed. Surface vacancies and adatoms accumulated to form defect clusters on the surface, and their distribution are related to the type of crystal plane, e.g. surface vacancies prefer to stay on (100) plane, while adatoms prefer (110) plane. These results reveal that the size effect will influence the interaction between low-energy ion and nanowire.     

非晶合金的离子辐照效应

非晶合金作为一种快速凝固形成的新型合金材料,引起了材料研究者的极大兴趣.微观结构上长程无序、短程有序的特征使其具有独特的物理、化学和力学性能,在许多领域展现出良好的应用前景,尤其是有望成为核反应堆、航空航天等强辐照环境下的备选结构材料.本文深入探讨非晶合金的辐照效应,主要讨论离子辐照对非晶合金微观结构、宏观力学性能以及其他物理化学性能的影响,可为进一步理解非晶合金的微观结构和宏观力学性能之间的关系提供有效的实验和理论基础,也可为非晶合金在强辐照环境下的服役性能预测提供实验依据,对推进非晶合金这一先进材料的工程化应用具有重要的理论与实际意义.     

Thermal conductivity degradation induced by heavy ion irradiation at room temperature in ceramic materials

The thermal conductivity degradation induced by irradiation with energetic heavy ions at room temperature is studied and quantified. Three semi-metallic systems: titanium and zirconium carbides, titanium nitride, as well as a covalent compound: 6H silicon carbide were irradiated by 25.8 MeV krypton ions at 10¹⁶ and 6 . 10¹⁶ ions.cm^-2 doses to produce defects. During ion irradiation, inelastic collisions and elastic collisions occur at a different depth in a material. Two collision domains can be defined. Modulated thermoreflectance microscopy measurements were performed at differing frequencies to characterize the thermal conductivity degradation in these two domains for each of the investigated materials. Our results reveal a significant thermal conductivity degradation in the two collision domains for all materials. Elastic collisions are shown to degrade more strongly the thermal properties than inelastic ones. Scattering of thermal energy carriers is larger in elastic collision domain because displacement cascades produce a very high concentration of point defects: vacancies, interstitials and implanted Kr ions. The degradation coming from electronic interactions that seems to be more important in SiC can be explained by the presence of large populations of generated extended defects, facing to generated individual point defects in TiC, TiN or ZrC.     

Thermal transport in phosphorene and phosphorene-based materials: A review on numerical studies

The recently discovered two-dimensional(2D) layered material phosphorene has attracted considerable interest as a promising p-type semiconducting material. In this article, we review the recent advances in numerical studies of the thermal properties of monolayer phosphorene and phosphorene-based heterostructures. We first briefly review the commonly used first-principles and molecular dynamics(MD) approaches to evaluate the thermal conductivity and interfacial thermal resistance of 2D phosphorene. Principles of different steady-state and transient MD techniques have been elaborated on in detail. Next, we discuss the anisotropic thermal transport of phosphorene in zigzag and armchair chiral directions. Subsequently, the in-plane and cross-plane thermal transport in phosphorene-based heterostructures such as phosphorene/silicon and phosphorene/graphene is summarized. Finally, the numerical research in the field of thermal transport in 2D phosphorene is highlighted along with our perspective of potentials and opportunities of 2D phosphorenes in electronic applications such as photodetectors, field-effect transistors, lithium ion batteries, sodium ion batteries, and thermoelectric devices.     

辐照导致钨表面的溅射现象的理论研究

采用基于量子力学的分子动力学方法,模拟了高能粒子辐照导致钨表面的溅射和结构损伤.结果显示,当PKA能量高于200 eV且入射角度大于65°时开始产生溅射原子,当入射角度在45°-65°之间时,钨表面因受辐照而导致的空位数目最少.因此,当PKA入射角度取在45°-65°之间时,可以有效地降低辐照导致的钨表面的结构损伤.还发现钨表面含有间隙原子时会加剧表面原子溅射,而包含空位原子且PKA取在空位附近时则会抑制表面原子的溅射.     

Thermal properties of two-dimensional materials

Two-dimensional(2D) materials, such as graphene, phosphorene, and transition metal dichalcogenides(e.g., Mo S2 and WS2), have attracted a great deal of attention recently due to their extraordinary structural, mechanical, and physical properties. In particular, 2D materials have shown great potential for thermal management and thermoelectric energy generation. In this article, we review the recent advances in the study of thermal properties of 2D materials. We first review some important aspects in thermal conductivity of graphene and discuss the possibility to enhance the ultra-high thermal conductivity of graphene. Next, we discuss thermal conductivity of Mo S2 and the new strategy for thermal management of Mo S2 device. Subsequently, we discuss the anisotropic thermal properties of phosphorene. Finally, we review the application of 2D materials in thermal devices, including thermal rectifier and thermal modulator.     

Chemical bonding assisted damage production in single-walled carbon nanotubes induced by low-energy ions

Using first-principles molecular dynamics (MD) and classical MD simulations, we investigate the minimum energy required for various incident ions to displace a carbon atom in single-walled carbon nanotubes (CNTs), which is a key parameter to characterize the damage capability of the incident ion. The role of chemical aspects of incident ions played in the damage production mechanism was analyzed in details. The results indicate that the chemical bonding properties of impinging ions could greatly lower the threshold displacement energy of carbon atoms in CNTs, and thus considerably enhance their damage capabilities compared to those chemically inactive ions. The strong chemical interactions existing between ions and nanotubes can considerably increase the amount of damages, which is in contrast with the conventional conclusion that the damage yield increases monotonically with the atomic number of incident ion owing to its dependence on the cross section of defect production. This chemical bonding assisted damage process is clearly different from the damage process resulted only from physical collisions.     

Electrical transport characteristic of carbon nanotube after mass-separated ultra-low-energy oxygen ion beams irradiation

Mass-separated ultra-low-energy oxygen ion beams were irradiated to the single-walled carbon nanotubes (SWCNTs) under an ultra-high-vacuum pressure of 10⁻⁷ Pa for the purpose of achieving n-type conduction of nanotubes. The ion beam energy was 25 eV, which was close to the displacement energy of graphite. The incident angle of the ion beam was normal to the target nanotube. The ion dose ranged from 3.3 × 10¹¹ to 3.8 × 10¹² ions/cm². The structure of SWCNTs after the ion irradiation was investigated. The CNTs still have a clear single-walled structure after the ion irradiation. The graphite structure is distorted and some defects are induced in the nanotube by the oxygen irradiation. The oxygen ions with the ion energy of 25 eV are irradiated to the field effect transistor (FET) device with the nanotube channel. The n-type characteristic appears upon the oxygen ion irradiation, and the device exhibits ambipolar behavior. The defects induced by the ion irradiation may act as the n-type dopants.     

First-Principles Study of Intrinsic Point Defects of Monolayer GeS

The properties of six kinds of intrinsic point defects in monolayer GeS are systematically investigated using the“transfer to real state”model,based on density functional theory.We find that Ge vacancy is the dominant intrinsic acceptor defect,due to its shallow acceptor transition energy level and lowest formation energy,which is primarily responsible for the intrinsic p-type conductivity of monolayer GeS,and effectively explains the native p-type conductivity of GeS observed in experiment.The shallow acceptor transition level derives from the local structural distortion induced by Coulomb repulsion between the charged vacancy center and its surrounding anions.Furthermore,with respect to growth conditions,Ge vacancies will be compensated by fewer n-type intrinsic defects under Ge-poor growth conditions.Our results have established the physical origin of the intrinsic p-type conductivity in monolayer GeS,as well as expanding the understanding of defect properties in lowdimensional semiconductor materials.