Fe—Mn—Si基合金共格界面能的离散点阵平面分析

结合合金的相变热力学对离散点阵平面（DLP）模型进行了改进,使之能够处理多元置换型合金中诸如马氏体与奥氏体这类化学成分相同而结构不同的两相共格界面能。利用改进的DLP模型计算了Fe-Mn-Si基合金的{111}fcc//{0001}hcp共格界面能,分析了温度、合金成分对它的影响,结果表明,与它们对层错能的影响一致。体系的共格界面能作为马氏体相变临界驱动力△GMs^γ→ε中的阻力项所占的比例小于10%。     

γ（fcc）→ε（hcp）马氏体相变切变角的原子力显微镜测定方法

建立了一种测量γ(fcc)→ε(hcp)马氏体相变切变角的方法.运用Thompson四面体和几何模型推导出马氏体变体的迹线方向,通过计算求得相变浮凸角与真实切变角的对应关系.应用原子力显微镜(AFM)测量了Fe-30％Mn-6％Si合金应力诱发马氏体相变的浮凸角.文中两个实例计算结果分别为17.85°和21.10°,与理论值19.47°相比误差小于2°,表明该方法具有精度较高、操作简单的特点.     

机械球磨和高压对Co相变的影响

通过高能球磨和高压技术对Co的相变过程及其机制进行研究, 结果表明, 具有六角密积结构的α-Co经60 h高能球磨后完全转变为具有面心立方结构的β-Co, 但继续球磨直到120 h, 未观察到β-Co向α-Co的逆转变. 由于球磨碰撞引起的缺陷层错和局域温度导致α-Co到 β-Co的转变. 研究发现, 高压下β-Co向α-Co相转变, 由于β-Co向α-Co的相转变为无扩散相变, 因此, 压力可使其形核热力学势垒降低, 即压力对β-Co向α-Co的相转变具有促进作用.      

哈斯勒合金Ni-Mn-Ga中马氏体相变热力学研究

通过交流磁化测量手段分析了Ni_51.5Mn₂₄Ga_24.5单晶样品与Ni_47.5Mn_27.5Ga₂₅多晶样品的马氏体相变温度和热滞后温度,并基于相界摩擦理论计算了样品在无外加负载情况下马氏体相变过程中相界摩擦所产生的能耗F_r. 结果表明,两样品克服相界摩擦所产生的能耗分别为19.96 J/mol和34.93 J/mol,仅占马氏体相变潜热的很少一部分.此外,通过比较样品的热力学参数,相变的热滞后正是起源于马氏体相变过程中的相界摩擦,从而进一步说明了相界摩擦理论较好地解释了Ni-Mn-Ga合金在马氏体相变过程中的热滞后问题.     

铁的相变和热力学性质的第一性原理计算

铁在高温高压下的结构和物理性质对于其在工程技术方面的应用有着非常重要的意义.采用基于密度泛函理论的平面波赝势方法,研究了铁从bcc结构到hcp结构的马氏体相变,并利用准谐德拜模型获得了铁的bcc结构和hcp结构的热力学性质.结果发现:零温下,铁从bcc结构到hcp结构的相变压强为13 GPa,与实验及其他理论符合得很好...     

钇在高压下的弹性性质和相稳定性研究

运用密度泛函平面波赝势方法(PWP)和广义梯度近似(GGA),对钇的3种结构相(体心立方bcc、面心立方fcc和六角密排堆积hcp)的总能和电子结构进行计算,得到了hcp结构的状态方程、价电子分布情况以及各种相在不同压力下的弹性常数和体模量,结果表明理论计算与实验值吻合得很好,比用局域密度近似(LDA)方法有了很大的改善.此外,还发现hcp相在加压到40GPa时发生相变,fcc是稳定的相.     

中厚板淬火热弹性马氏体相变潜热模型

采用扩展体积法预测中低碳中厚板淬火过程马氏体转变量,进而基于修正热弹性变温马氏体相变动力学,引入阻滞函数描述相界面阻力的热滞,建立马氏体转变动力函数并描述其与“理想”自由能函数和阻滞函数的关系.在此基础上,引入阻滞焓来表征阻滞界面所具有的焓,通过计算可逆弹性能和不可逆功,利用吉布斯函数变化计算相变潜热,建立相变潜热模型.用该模型进行的计算机模拟结果和实验结果吻合良好,表明这种理论处理方法可用来模拟中低碳中厚板淬火过程马氏体相变.     

CO在hcp(0001)和fcc(111)面上吸附的间接相互作用

本文采用格林函数方法,用单电子理论在紧束缚近似下研究了一氧化碳在过渡金属六角密排(0001)面和面心立方(111)面上吸附的间接相互作用。计算中采用复能积分方法避免了由于存在分裂态与共振态给计算带来的困难。计算得到一氧化碳在hcp(0001)面及fcc(111)面上的吸附结构。     

Fabrication and magnetic properties of Co nanowire arrays of different crystal structures

It is important to find some developing high-density magnetic recording materials in magnetic recording field with the development of information and technique, in which vertical magnetic recording is a very important way and has received considerable attention[1—3]. The vertical magnetic recording materials require high squareness, suitable coercivity, and small size of storage element[4]. Someone used nanoporous anodic aluminum oxide as templates to fabricate uniform arrays of multi magneti…     

计算典型结构金属元素空位形成能的新方法

在Tiwari和Patil计算空位形成能的模型基础上,对金属表面能的计算方法进行了改进,计算了面心立方(fcc)、体心立方(bcc)、密排六方(hcp)典型金属的空位形成能,并引入能量修正因子,可使理论计算结果与实验值基本一致,对fcc, bcc, hcp结构金属的能量修正因子分别取1.292,1.265和1.357,可以比较精确地计算fcc, bcc, hcp金属的空位形成能.     

金属元素镁高压属性的第一性原理研究

通过第一性原理计算方法，研究了金属元素镁在高压下的电子属性。电子性质的计算指出，镁的三个高压结构体心立方（bcc）、面心立方（fcc）和简单六角（sh）都是金属相结构，但其金属性比常压结构六角密堆（hcp）弱；通过与镁常压电子结构比较可知，d带贡献的增加以及p-d杂化的增强可能是高压下镁金属性降低的一个原因。镁高压fcc和sh结构的电子局域函数（ELF）通过与常压hcp结构以及高压fcc、sh结构的ELF比较，发现镁的这两个高压结构的价电子被高度排挤到晶格间隙区域，这一特殊现象与其他碱金属和碱土金属元素锂、钠、钾以及钙相似。     

液态金属Cu凝固过程中晶体形核与生长及纳米团簇结构的演变特性

采用分子动力学方法和Quantum Sutton-Chen（Q-SC）多体势,对含有5万个液态金属铜（Cu）原子系统在凝固过程中的晶体成核与生长规律及纳米团簇微观结构转变特性进行了模拟跟踪研究.运用Honeycutt-Andersen（HA）键型指数法和新的原子团类型指数法（CTIM-2）分析了金属Cu原子的成键类型和原子团簇微观结构演变特性.结果发现：在以1.0×1013K/s速度冷却时,体系最终形成晶态与非晶态结构共存的混合结构,非晶转化温度约为673K,结晶起始温度为373K.在以4.0×1012K/s速度冷却时,结晶起始温度为673K,系统形成以1421和1422二种键型或由其构成的面心立方（fcc）（12000120）和六角密集（hcp）（1200066）基本原子团为主体的晶态结构,尤其是由1421键型构成的面心立方基本原子团在晶核生长和纳米团簇结构形成过程中占主导地位.形核和生长过程对凝固微观结构演变特性有重要的影响.     

含裂纹bcc铁拉伸与疲劳的分子动力学模拟研究

采用分子动力学模拟方法研究了含(0 1-1)[011]型中心裂纹的金属α-Fe在拉伸载荷和疲劳载荷作用下裂纹扩展的微观机制.研究结果表明:在拉伸载荷作用下,材料因应力集中导致了由bcc到hcp的相变,裂纹呈现严重钝化扩展现象,整个过程还伴随着层错、孪晶等现象的发生; 在循环载荷作用下时,位错沿滑移面(-2 1 -1)和(2 -1 1)快速发射,从而使得裂尖处应力得以快速释放,疲劳裂纹扩展相当缓慢,裂纹出现止裂现象,整个疲劳加载过程未发现孪晶、相变等现象.     

Insights into plastic deformation mechanisms of austenitic steels by coupling generalized stacking fault energy and semi-discrete variational Peierls-Nabarro model

The generalized stacking fault energy (GSFE) is a key parameter to determine the plastic deformation mechanisms of austenitic steels. However, the underlying physics why the GSFE can affect the plastic deformation behaviors remains unclear. In this paper, the plastic deformation mechanisms of austenitic steels with different carbon (C) additions were investigated by coupling the GSFE with the semi-discrete variational Peierls-Nabarro (P–N) model. The internal mechanisms behind the P–N stress and plastic deformation were explained at atomic scale. It is found that the positions and contents of C atoms affect the GSFE of austenite, and thus regulate plastic deformation behaviors of austenitic steels by influencing dislocation core structure. As exemplified that with 4 ​at.%C in austenite, the intrinsic stacking fault energy increases from −433 to −264 mJ/m², and the stacking fault width increases to 6.62b from 4.72b of FCC-Fe with b being the Burgers vector. This corresponds to the plastic deformation mechanism dominated by the ε martensitic transformation with the lattice changing from FCC to HCP. With increasing C contents to 8 ​at.%, the intrinsic stacking fault energy of austenite increases to −9.01 mJ/m², while the stacking fault width decreases to 6.03b. The plastic deformation tends to proceed via the mechanical twinning mode. The present investigation establishes a solid foundation for clarifying the plastic deformation mechanisms of austenitic steels from the perspective of the dislocation core structure.     

Solid solution or amorphous phase formation in TiZr-based ternary to quinternary multi-principal-element films

TiZr-based multicomponent metallic films composed of 3–5 constituents with almost equal atomic concentrations were prepared by cosputtering of pure metallic targets in an Ar atmosphere.X-ray diffraction was employed to determine phase composition,crystalline structure,lattice parameters,texture and crystallite size of the deposited films.The deposited films exhibited only solid solution(fcc,bcc or hcp) or amorphous phases,no intermetallic components being detected.It was found that the hcp structure was stabilized by the presence of Hf or Y,bcc by Nb or Al and fcc by Cu.For the investigated films,the atomic size difference,mixing enthalpy,mixing entropy,Gibbs free energy of mixing and the electronegativity difference for solid solution and amorphous phases were calculated based on Miedema’s approach of the regular solution model.It was shown that the atomic size difference and the ratio between the Gibbs free energies of mixing of the solid solution and amorphous phases were the most significant parameters controlling the film crystallinity.     

Strain glass transition in high damping Mn-22Cu-5Ni-2Fe alloy

It has been recognized that the high damping capacity of MnCu based alloys is closely related to the formation of elastic twins as a result of antiferromagnetic transition and martensitic transformation. However, the mechanism for these transitions in this kind of alloy has not been fully understood. For example, previous investigations ascribed the elastic modulus softening prior to martensitic transformation to antiferromagnetic or pre-martensitic transitions, although no convincing evidence was reported. In this paper, an intensive experimental study was made of the modulus softening and microstructural evolution in a typical high damping Mn-22Cu-5Ni-2Fe alloy, and the evidence of strain glass transition was reported. Such a transition, characterized by a continuous formation of nano-martensite domains, is accompanied by a gradual frequency-dependent modulus softening over a broad temperature range prior to martensitic transformation.     

Cu(111)面上原子扩散势垒的密度泛函理论研究

用密度泛函理论(DFT)结合平板周期模型方法,对Cu在Cu(111)表面fcc洞位、hcp洞位的吸附模型进行了几何优化,并用从fcc洞位到hcp洞位过渡态计算的方法,研究了Cu在Cu(111)表面的扩散势垒.通过对不同基底层数、不同表面弛豫层数、不同覆盖率的比较,得到基底层数为4层、表面弛豫1层、覆盖率为1/4ML(monolayer)时,Cu在Cu(111)表面的扩散势垒和实验结果吻合得较好.在此基础上,计算了Fe、Ni、Co等磁性原子在Cu(111)表面的扩散势垒.     

金属Hf的电子结构和物理性质

依据金属单原子理论（ＯＡ） 确定了密排六方结构（ｈｃｐ） αＨｆ 的电子结构为［Ｘｅ］（５ｄｎ）０ ．３６８０（５ｄｃ）２．０４１ ４（６ｓｃ）１．４０６ ６（６ｓｆ）０．１８４０ ,通过计算得到了其势能曲线、晶格常数、结合能、弹性和热膨胀系数随温度的变化,对其体心立方结构（ｂｃｃ）和面心立方结构（ｆｃｃ）初态特征晶体和初态液体的电子结构进行了研究,分析了ｆｃｃ 结构的Ｈｆ 不能以纯组元的形式在自然界中存在的原因,得到了不同晶体结构Ｈｆ 的结构参数和性能参数,为金属Ｈｆ 及其相关材料的理论设计提供了完整的数据资料．     

Martensitic transfor mation involved mechanical behaviors and wide hysteresis of NiTiNb shape memory alloys

On the basis of thermoelastic martensitic transformation involved,the mechanical behaviors of NiTiNb shape memory alloys were experimentally studied and their wide hysteresis effect was theoretically d...