单晶纳米金属材料拉伸的分子动力学研究进展

综述了单晶纳米金属材料力学性能的最新研究进展。在模拟过程中,分子动力学的方法能通过原子之间的运动反映结构变形过程,因而得到了广泛的应用。介绍了单晶纳米金属纳米材料拉伸变形的分子动力学方法、系统模型的建立、力学性能、表面效应尺寸效应以及发展前景。     

β-SiC纳米丝拉伸变形的分子动力学研究

采用Tersoff势对具有不同截面尺寸的β-SiC纳米丝的[001]向拉伸力学性能进行了分子动力学模拟,得到了纳米尺度下β-SiC纳米丝的应力-应变演化关系,研究了β-SiC纳米丝的力学性能与特征尺寸的关系.模拟结果表明,β-SiC纳米丝在常温下具有不同于宏观陶瓷材料的室温脆性,在断裂前发生了明显的塑性变形,塑性应变达到11%.截面尺寸对纳米丝的力学性能有显著的影响,截面尺寸越大,初始饧氏模量越大,抗拉强度越高.     

微纳米尺度单晶铜各向异性纳米力学分析

采用纳米压痕测量仪对<100>、<110>、<111>不同取向的单晶铜进行了微纳米尺度纳米压痕试验,并对其硬度、约化弹性模量及卸载过程形貌等进行了对比分析.结果表明:在微纳米尺度下,不同取向单晶铜硬度值存在明显的尺寸效应,当压入深度小于30 nm时,单晶铜的硬度值随着压入深度的增加而增大,随后随着压入深度的增加而逐渐减小至0.8 GPa左右.<110>取向单晶铜的约化弹性模量值最大,<111>取向次之,<100>取向最小;<100>、<110>、<111>取向单晶铜的卸载表面均出现明显的堆积现象,其中<110>取向单晶铜出现明显的二维对称堆积形貌,<100>取向单晶铜的弹性恢复位移最大,而<110>取向单晶铜的弹性恢复位移最小.     

单层石墨烯薄膜拉伸变形的分子动力学模拟

采用Tersoff势对锯齿型(Zigzag)和扶手椅型(Armchair)单层石墨烯薄膜的单向拉伸力学性能进行了分子动力学模拟,得到薄膜应力-应变演化关系,初步研究了其拉伸破坏变形机制。模拟结果表明:驰豫后的二维石墨烯薄膜并非完美的平面结构,表面不完全平整,出现类似波纹状褶皱。模拟计算得到锯齿型和扶手椅型石墨烯薄膜的杨氏模量分别为1031.36GPa和1058.42GPa,与文献报道结果一致。石墨烯薄膜在拉伸载荷作用下,薄膜边缘六角元胞首先转变为五角元胞形成缺陷,随着应变增大缺陷增多,碳-碳键逐渐断裂,最终导致薄膜破坏。     

铜纳米丝的应变率和尺寸效应的分子动力学模拟

用分子动力学方法对铜纳米丝的应变率效应和尺寸效应进行了模拟研究．结果表明，随着加载应变率的增大，铜纳米丝从低应变率下的静态响应逐渐呈现出较高应变率下的准静态以及高应变率下的动态响应特征，其变形机制以及应力一应变曲线的形态也随之发生变化．在静态和准静态区域，位错运动是铜纳米丝塑性变形的主要来源，而在高应变率动态加载时，铜纳米丝出现整体结构的非品化，最大屈服应力也随着应变率的升高而增大，强化现象明显．当铜纳米丝的截面尺寸变化时，其弹性摸量、屈服应力以及屈服应变、进入强化区域的临界应变率等都发生相应的变化，尺寸效应显著。     

单晶锗纳米尺度分层多次切削的分子动力学模拟

运用分子动力学方法研究了单晶锗材料在多次切削过程中晶体结构的演化和相变.比较了在相同的总加工深度下采用两次不同预设切削深度加工单晶锗后表面/亚表面损伤程度、温度和应力的变化.研究结果表明:切削过程中切削区原子发生高压相变,原子结构从Ge-Ⅰ结构转变为无定形结构,使工件发生塑性变形,切屑以塑性方式去除;切削结束后由于压力...     

石墨烯/聚甲基丙烯酸甲酯纳米复合材料的拉伸性能：粗粒化分子动力学模拟

高强度是复合材料设计追求的重要目标,自然界中的珍珠层具有优异的力学性能,受其复杂的层次结构的启发,设计了一种石墨烯交错排布增强聚甲基丙烯酸甲酯的纳米复合材料。利用粗粒化分子动力学模拟,系统地研究了拉伸载荷作用下石墨烯的二维几何形状、层数、空间排布对纳米复合材料整体力学性能的影响。结果表明,不同几何形状的石墨烯对复合材料的增强效果有很大的差异,其中,矩形与锯齿形接近,都强于梯形石墨烯;存在最佳的石墨烯层数使复合材料的整体拉伸力学性能最强;减少石墨烯层间距离或增加重叠距离,都可提升其力学性能。总之,现有的研究结果揭示了各个因素的影响规律及微观机制,为设计具有目标性能的纳米复合材料提供了理论指导。     

纳米单晶α—Fe功能材料的力学性能及破坏机制

基于修正的镶嵌原子势建立了单晶α-Fe一维纳米线、二维纳米超薄膜和三维纳米固体3种纳米功能材料的物理模型，并采用分子动力学方法研究了其力学性能和变形破坏机制,模拟表明自由表面是影响纳米材料力学行为和睦能及破坏机制的重要因素之一。受自由表面断键影响，纳米线和纳米薄膜存在初始应力，系统平均原子能量高于纳米固体；纳米线和纳米薄膜的破坏从表面晶格开始向内部扩展，而纳米固体的拉伸破坏从内部晶格开始。研究得到α-Fe单晶2．87nm×2．87nm纳米线、2．87nm厚的纳米超薄膜和三雏纳米晶固体的屈服强度、拉伸断裂强度和初始拉伸刚度（弹性模量）及可承受变形。纳米金属功能材料的拉伸本构关系与宏观多晶金属相似，存在软化阶段，无明显应力强化过程，与实验结果吻合。     

分叉纳米碳管与直纳米碳管拉伸力学特性的分子动力学研究

采用分子动力学方法,模拟了分叉纳米碳管与直纳米碳管的拉伸过程,对比、分析了分叉纳米碳管与直纳米碳管的拉伸力学性能。研究表明,分叉纳米碳管拉伸时的屈服与断裂发生在其粗管与细管过渡处,其抗拉强度与韧性分别低于直纳米碳管24％和17％,然而,其弹性模量却与直纳米碳管相当。     

块体纳米金属材料力学性能研究进展

简要评述了提高块体纳米金属材料的力学性能的最新研究进展,包括强度、弹性、延展性、应变强化、应变速率敏感性、蠕变、疲劳和摩擦磨损性能;总结了优化其综合力学性能的研究结果;分析了其变形机理,并探讨了纳米金属材料力学性能研究的发展趋势.     

氧化铝纳米晶陶瓷研究进展

Al₂O₃陶瓷由于具有独特的物理化学特性而被普遍应用于结构材料、光学材料、电子材料等领域,但脆性严重限制了其更广泛的应用。近年来,人们对Al₂O₃纳米晶陶瓷的制备进行了不懈探索。Al₂O₃纳米晶陶瓷的制备主要包括α-Al₂O₃纳米颗粒的制备、素坯的烧结两个方面。本文综述了α-Al₂O₃纳米颗粒的主要制备方法,包括喷雾热解法、溶胶-凝胶法、沉淀法和机械球磨法;总结了Al₂O₃纳米晶陶瓷的主要烧结方法,包括放电等离子烧结、微波烧结、热压烧结和无压烧结;归纳了Al₂O₃纳米晶陶瓷力学性能的初步研究进展。最后展望了Al₂O₃纳米晶陶瓷研究的发展趋势。     

Tensile and Compressive Behavior of CHC-Reinforced Copper using Molecular Dynamics

Graphene has been extensively studied as nanofiller to produce ultra-strong and ductile metal nanocomposites but challenges such as poor adhesion at the metal–carbon interface have yet to be met. Carbon honeycombs (CHCs) are highly porous 3D graphene networks that possess a very large surface area-to-volume ratio, an outstanding physical absorption capacity and notable mechanical properties. Herein, these recently synthetized 3D CHCs are introduced in copper as nanofillers, and the mechanical properties of the nanocomposites, such as elastic modulus, tensile strength, failure strain, compressive strength, and critical strain, are obtained using molecular dynamics simulations. Three CHC lattice types are studied, and the metal–carbon interface is accurately modeled by using melting and recrystallization of the copper matrix around the nanofiller. Gains between 28% and 50% are obtained for the Young's modulus, while the tensile strength improved between 43% and 49%. Pullout tests reveal that the copper nanopillars that form by the filling of the honeycomb cells of CHC by copper atoms considerably increase the pullout force and are responsible for improvements in adhesion and in loading stress transfer.     

Tensile Properties of Electrodeposited Nanocrystalline FCC Metals

Bulk nanocrystalline Ni and Ni-15wt%Fe alloy were fabricated via electrodeposition techniques. The nominal grain size of nickel samples was varied from 15 to 200 nm by employing different deposition parameters. The grain size was further reduced to 9 nm by alloying nickel with iron. The tensile properties were evaluated at room temperature using dog-bone shaped samples. The results of this study confirm that strength and strain hardening rate increase with decreasing grain size. The fracture behavior was found to depend on the grain size, presence of large and small defects, and the stress state. The tensile elongation and reduction in area varied significantly among the samples and did not correlate with the fracture behavior. Three categories of behavior were identified. In Type I the samples showed completely ductile fracture but very low tensile elongation. In Type II the samples showed a relatively brittle behavior but impressive tensile elongation. In Type III the samples showed ductile behavior with reasonable tensile elongation. In this article, the tensile elongation and the fracture mode of nanocrystalline face centered cubic (FCC) metals are discussed in terms of deformation behavior and presence of defects.     

纳米晶金属块体材料制备技术与力学性能研究进展

主要总结了纳米晶金属块体材料的制备技术与力学性能的研究进展.讨论了各种制备技术的特点与现存的问题,以及纳米晶金属块体材料的强度、塑性、应变速率敏感性、超塑性、变形机制与断裂机制等力学性能问题.     

金属点阵材料的研究进展

金属点阵材料是一种具有高孔隙率以及周期性结构的先进轻质多功能材料。重点评述了金属点阵材料的分类、金属三维点阵材料的主要制备方法以及点阵结构制备过程中的连接技术,并归纳了目前对其力学性能表征的一些成果,最后从结构与功能两方面介绍了金属点阵材料特有的优良性能以及应用,并展望了其未来的研究趋势。     

纳米氮化硼增强金属基复合材料的研究进展

在金属中添加陶瓷增强相是调控和改善金属材料结构和性能的重要途径。传统硬质陶瓷增强相难以满足金属材料日益严苛的应用需求。以氮化硼纳米片（boron nitride nanosheet,BNNS）和氮化硼纳米管（boron nitridenanotube,BNNT）为代表的纳米氮化硼具有极大的比表面积和优异的力学性能、热稳定性、化学稳定性等,是制备性能优异的金属基复合材料的理想增强相。系统总结了纳米氮化硼的种类和特征,综述了纳米氮化硼增强金属基复合材料的制备方法,归纳了纳米氮化硼增强Cu、Al、Ti复合材料的研究成果,总结了纳米氮化硼/金属复合材料的力学和摩擦学性能,并揭示了复合材料性能改善的机理。最后,展望了纳米氮化硼/金属复合材料的发展趋势。     

纳米晶304不锈钢板材的深度轧制技术及其力学与腐蚀性能研究进展

介绍了采用深度轧制技术制备的纳米晶304不锈钢板材的力学与腐蚀性能。与普通304不锈钢相比,纳米晶304不锈钢的屈服和抗拉强度同时提高,且延伸率30%以上,拉伸性能提高。相同变幅度条件下,纳米晶304不锈钢应变疲劳的疲劳寿命和疲劳强度同时提高,抗应变疲劳性能提高。在650℃下、Na Cl-Na2SO4混合熔盐和不同浓度盐酸溶液中,纳米晶304不锈钢局部腐蚀阻力提高、腐蚀速度减少并形成致密氧化膜,耐腐蚀性能提高。从纳米晶和普通304不锈钢的价电子结构以及氧化膜电子结构的角度,分析了纳米晶304不锈钢耐腐蚀性能提高的本征因素。     

Remarkable enhancement in failure stress and strain of penta-graphene via chemical functionalization

Penta-graphene (PG),a newly proposed two-dimensional material composed entirely of carbon pentagons,is believed to possess much lower failure stress and strain than those of graphene.An open question is whether and how these properties can be enhanced.Herein using molecular dynamics simulations,we examine the deformation and failure processes of PG functionalized with different functional groups.We reveal that complete chemical functionalization leads to remarkable increases in the failure stress and strain of PG by up to 86.6％ and 82.4％,respectively.The underlying reason for this enhancement is that the buckled pentagonal rings in pristine and partially functionalized PGs can easily transform into planar polygon rings under stretching;in contrast,complete functionalization of PG strongly stabilizes its structure and prevents such transformation,thereby significantly increasing the failure stress and strain.Our findings suggest a possible route to enhance the mechanical properties of PG for potential applications in nanocomposites and nanodevices.     

Analysis of structure characteristics in laminated graphene oxide nanocomposites using molecular dynamics simulation

The characteristics of laminated graphene oxide (LGO) nanocomposite, which are expected to be used for highly functional composites, are known to be related to its microstructure. In this study, we investigate the influences of hydrogen-bonding and cross-linked network structures on the initial stiffness and yield stress, using molecular dynamics simulations. Our results show that each structure increases the mechanical properties, and the combination of these structures strengthens the properties. Moreover, we found that the physical origin of the enhancement is cross-linked networks that generate stretched polymers connecting graphene sheets. Our study concludes by suggesting an appropriate selection of materials for high-performance LGO nanocomposites.