B2 到 B19' 相变的硬球模型，及其在预测 NiTi 合金中的 B19' 结构和其他二元合金中的 B19 结构中的应用
Hard-sphere model of the B2 to B19' phase transformation, and its application to predict the B19' structure in NiTi alloys and the B19 structures in other binary alloys
NiTi 合金的伪弹性和伪塑性性质源于 B2 立方奥氏体和 B19' 单斜马氏体之间结构的相近性，以及两者相互转变的容易程度。直到现在，B2 到 B19' 相变期间原子所遵循的路径被想象为独立的剪切和微移。在此，我们提出一个简化的硬球原子相变模型，将其分解为三种不同类型的原子运动。该模型的输入是 Ti 和 Ni 的原子或离子直径以及单斜角 beta。输出是 B19' 相的晶格参数和原子位置。结果与文献中报道的来自 X 射线衍射实验或 DFT 模拟的结果非常接近。硬球模型通过 B19' 中短 Ti-Ti 键的形成解释了焓的变化。研究还表明，接近 97.9 度的单斜角 beta 值对应于所有可能的硬球单斜 B19' 结构中最高的摩尔体积；这表明它可能是振动熵最大化的结果。硬球模型被应用于无非单斜性的特殊情况以预测 B19 结构。计算结果与 NiTi 合金中报道的 B19 结构吻合不佳；然而，它们与其他二元合金（如 AuTi、PdTi 和 AuCd）中报道的 B19 结构高度一致。
英文摘要：
The pseudoelastic and pseudoplastic properties of NiTi alloys result from the closeness of the structures between the B2 cubic austenite and the B19' monoclinic martensite, and the facility to transform one into each other. Until now, the paths followed by the atoms during the B2 to B19' transformation were imagined as independent shears and shuffles. Here, we propose a simplified hard-sphere atomistic model of phase transformation decomposed into three distinct types of atomic movements. The model's inputs are the Ti and Ni atomic or ionic diameters and the monoclinic angle beta. The outputs are the lattice parameters of the B19' phase and the atomic positions. The results are remarkably close to those reported in the literature from X-ray diffraction experiments or DFT simulations. The hard-sphere model explains the change of enthalpy by the formation of short Ti-Ti bonds in B19'. It is also shown that the value of the monoclinic angle beta close to 97.9 degrees corresponds to the highest molar volume among all the possible hard-sphere monoclinic B19' structures; which suggests that it could be a consequence of a maximization of the vibrational entropy. The hard-sphere model was applied in the special case of absence of monoclinicity to predict the B19 structure. The calculations do not agree well with the B19 structure reported in NiTi alloys; they are however in excellent agreement with the B19 structures reported in other binary alloys, such as in AuTi, PdTi, and AuCd.
Finely Tunable Thermal Expansion of NiTi by Stress-Induced Martensitic Transformation and Thermomechanical Training
Korea Advanced Institute of Science and Technology（韩国科学技术院）；Massachusetts Institute of Technology（麻省理工学院）；Korea University（高丽大学）；Inha University（仁荷大学）；University of Stuttgart（斯图加特大学）
Multi-Objective Bayesian Materials Discovery: Application on the Discovery of Precipitation Strengthened NiTi Shape Memory Alloys through Micromechanical Modeling
NiTi Single Crystal Growth by Micro-Pulling-Down Method: Experimental Setup and Material Characterization
University of Duisburg-Essen（杜伊斯堡-埃森大学）；Research Center Future Energy Materials and Systems, Research Alliance Ruhr（鲁尔联盟未来能源材料和系统研究中心）；Bielefeld University（比勒费尔德大学）；University Osnabrück（奥斯纳布吕克大学）；Ruhr University Bochum（波鸿鲁尔大学）；Center for Nanointegration Duisburg-Essen (CENIDE) and Nano Energie Technik Zentrum (NETZ)（杜伊斯堡-埃森纳米集成中心 (CENIDE) 和纳米能源技术中心 (NETZ)）
\textit{Ab initio} study of interacting lattice vibrations and stabilization of the $β$-phase in Ni-Ti shape-memory alloy
用于预测晶体中相变的晶格动力学方法通常评估谐波声子谱，因此在谐波近似下晶体结构不稳定的频繁和重要情况下不起作用，例如当$β$结构作为记忆合金（SMA）NiTi的高温相出现时。本文通过自洽的{ \it ab initio}晶格动力学计算（SCAILD）表明，NiTi中从预马氏体$R$到$β$相变的临界温度可以有效地精确计算，并且$β$ -相主要是不同晶格振动之间相互稳定作用的结果。
HVAF Spraying of NiTi Coatings: Microstructure, Phase Transformation and Shape Memory Behavior
Institute of Physics of the Czech Academy of Sciences（捷克科学院物理研究所）；Department of Engineering Science, University West（韦斯特大学工程科学系）；Palacký University in Olomouc, Faculty of Science（奥洛穆茨帕拉茨基大学理学院）；Joint Laboratory of Optics of Palacký University and Institute of Physics AS CR（帕拉茨基大学与捷克科学院物理研究所联合光学实验室）；Oak Ridge National Laboratory（橡树岭国家实验室）
Stress induced martensitic transformation in NiTi at elevated temperatures: martensite variant microstructures, recoverable strains and plastic strains
Anomalous thermal and elastic properties of an epitaxial NiTi film exhibiting R-phase
Czech Technical University in Prague（布拉格捷克理工大学）；Institute of Thermomechanics, Czech Academy of Sciences（捷克科学院热力学研究所）；FZU – Institute of Physics, Czech Academy of Sciences（捷克科学院物理研究所）；Helmholtz-Zentrum Dresden-Rossendorf（德累斯顿-罗斯多夫亥姆霍兹中心）；Universität Duisburg-Essen（杜伊斯堡-埃森大学）；Research Center Future Energy Materials and Systems (RC FEMS), Research Alliance Ruhr（鲁尔研究联盟未来能源材料与系统研究中心）
Martensitic transformation induced by cooling NiTi wire under various tensile stresses: martensite variant microstructure, textures, recoverable strains and plastic strains
Phase discovery with active learning: Application to structural phase transitions in equiatomic NiTi
Harvard University（哈佛大学）；John A. Paulson School of Engineering and Applied Sciences, Harvard University（哈佛大学约翰·A·保尔森工程与应用科学学院）；Robert Bosch LLC, Research and Technology Center（罗伯特·博世有限公司研究与技术中心）
Fitting of structural parameters to small angle neutron scattering data for nickel-chromium-aluminum alloy in frames of quantum mechanics and classic models of polydispersed spheres
在转移动量$Q$和有效核半径$R$满足条件$Q R \le \hbar$的情况下，利用修正的Yukawa势对镍铬铝合金小角热中子散射数据进行了核模型参数拟合.用解析多分散球模型计算中子散射强度，确定在$Q R_0 \ge 3\hbar$处的最可几宏观球半径$R_0$。高斯分布、Relay分布和Schulze-Zimm分布的组合可用于将模型参数拟合到实验数据。提出了数据拟合的快速算法和程序。
Exchange interactions and Curie temperatures in Cr-based alloys in Zinc Blende structure: volume- and composition-dependence from first-principles calculations
本文计算了Cr基磷属元素化物和硫属元素化物CrX（X=As，Sb，S，Se和Te）以及混合合金CrAs $_{50}$ X $_{50}$（X=Sb，S，Se和Te）的交换作用和居里温度。计算了Zn Blende（ZB）结构的12个晶格参数值（5.44 ~ 6.62 μ m），适用于一些典型的II-VI族和III-V族半导体衬底。电子结构是通过原子球近似（ASA）中的线性松饼-锡-轨道（LMTO）方法计算的，使用空球来优化ASA相关误差。必要时，使用该方法的全电位版本FP-LMTO对结果进行验证。采用相干势近似（CPA）方法研究了CrAs $_{50}$ X $_{50}$（X=Sb，S，Se，Te）合金中As亚晶格的无序效应.交换相互作用的合金的铁磁（FM）的参考状态，以及无序的本地矩（DLM）状态使用线性响应方法计算。然后，这些结果被用来估计居里温度从低和高温侧的铁磁/顺磁转变。居里温度的估计提供，平均场和更准确的随机相位近似的基础上。占主导地位的反铁磁交换相互作用的一些低的值的晶格参数的FM参考状态CrS，CrSe和CrTe促使我们寻找这些系统的反铁磁（AFM）配置的能量低于相应的FM和DLM值。有限数量的AFM计算的结果进行了讨论，确定AFM[111]状态作为这些情况下的基态的可能候选者。
