The martensitic transformation is one of the most important phenomena in metals science due to its essential contribution to the strength of steels and most engineering alloys. Yet the basic, atomistic mechanisms leading to martensite nucleation and twin morphology are not yet known. A detailed picture in this regard is required if the strengthening effects of martensite are to be properly understood. This work presents molecular dynamics (MD) simulations of the martensitic transformation using a model fcc/bcc semi-coherent interface with Nishiyama-Wasserman orientation relationship. Significant insight into this important phenomenon is detailed in this work which shows that the atomic displacements that cause nucleation and twin morphology formation of the martensitic phase originate at the fcc/bcc interface. The interface facilitates the initial atomic shear during the transformation which in turn causes the stress-induced homogeneous nucleation and twin morphology formation. The understanding of the atomistic processes leading to the twin morphology formation will allow the control of the twinning process for further enhancement of mechanical properties.
In order to obtain Ni-Mn-Ga epitaxial films crystallized in martensite structures showing Magnetic-Induced Rearrangement (MIR) of martensite variants, a fine control of the composition is required. Here we present how the co-sputtering process might be helpful in the development of Ni-Mn-Ga epitaxial films. A batch of epitaxial Ni-Mn-Ga films deposited by co-sputtering of a Ni-Mn-Ga ternary target and a pure manganese target has been studied. The co-sputtering process allows a precise control of the film compositions and enables keeping the epitaxial growth of Ni-Mn-Ga austenite during deposit…
A mathematical framework is proposed to predict the features of the (5 5 7) lath transformation in low-carbon steels based on energy minimisation. This theory generates a one-parameter family of possible habit planes and a selection mechanism then identifies the (5 5 7) normals as those arising from a deformation with small atomic movement and maximal compatibility. While the calculations bear some resemblance to those of double shear theories, the assumptions and conclusions are different. Interestingly, the predicted microstructure morphology resembles that of plate martensite, in the sense …
In search for the origins of the extraordinary low twinning stress of Ni-Mn-Ga magnetic shape memory alloys we studied the thermally induced changes of structure in Ni$_{50}$Mn$_{25+x}$Ga$_{25-x}$ ($x$=2.7--3.9) single crystal samples and compared them with twinning stress dependences. The alloys exhibited transformation to five-layered (10M) martensite structure between 297 to 328 K. All samples exhibited magnetic shape memory effect. Just below the transformation temperature the samples had very low twinning stress of about 0.1--0.3 MPa, which increased with decreasing temperature. The struc…
This work explains the occurrence of transformation-induced plasticity via stress-assisted martensite, when designing ultrafine-grained duplex steels. It is found that, when the austenite is reduced to a fine scale of about 300 nm, the initial deformation-induced microstructure can be dominated by parallel lamellae of epsilon martensite or mechanical twinning, which cannot efficiently provide nucleation sites for strain-induced martensite. Hence, alpha martensite nucleation occurs independently by a stress-assisted process that enhances transformation-induced plasticity in ultrafine-grained au…
Extensive atomistic simulations based on the quasiparticle (QA) approach are performed to determine the momentous aspects of the displacive fcc/bcc phase transformation in a binary system. We demonstrate that the QA is able to predict the major structural characteristics of fcc/bcc phase transformations, including the growth of a bcc nuclei in a fcc matrix, and eventually the formation of an internally twinned structure consisting in two variants with Kurdjumov-Sachs orientation relationship. At atomic level, we determine the defect structure of twinning boundaries and fcc/bcc interfaces, and …
Diffusionless phase transitions are at the core of the multifunctionality of (magnetic) shape memory alloys, ferroelectrics and multiferroics. Giant strain effects under external fields are obtained in low symmetric modulated martensitic phases. We outline the origin of modulated phases, their connection with tetragonal martensite and consequences for their functional properties by analysing the martensitic microstructure of epitaxial Ni-Mn-Ga films from the atomic to macroscale. Geometrical constraints at an austenite-martensite phase boundary act down to the atomic scale. Hence a martensitic…
First-principles study of doping influence on twin formation in Ni-Mn-Ga nonmodulated martensite
Institute of Thermomechanics of the Czech Academy of Sciences（捷克科学院热力学研究所）；Institute of Physical Engineering, Faculty of Mechanical Engineering, Brno University of Technology（布尔诺理工大学机械工程学院物理工程研究所）；Faculty of Metals Engineering and Industrial Computer Science, AGH University of Krakow（克拉科夫AGH大学金属工程与工业计算机科学学院）；FZU - Institute of Physics of the Czech Academy of Sciences（捷克科学院物理学研究所（FZU））；Tikomat Ltd.（Tikomat有限公司）；Institute of Materials Science and Engineering, Faculty of Mechanical Engineering, Brno University of Technology（布尔诺理工大学机械工程学院材料科学与工程研究所）
Titanium and its alloys undergo temperature-driven martensitic phase transformation leading to the development of complex microstructures at mesoscale. Optimizing the mechanical properties of these materials requires an understanding of the correlations between the processing parameters and the mechanisms involved in the microstructure formation and evolution. In this work, we study the temperature-induced phase transition from BCC to HCP in pure titanium by atomistic modeling and investigate the influence of local stress conditions on the final martensite morphology. We simulate the transitio…
We study a system of classical particles in two dimensions interacting through an isotropic pair potential that displays a martensitic phase transition between a triangular and a rhomboidal structure upon the change of a single parameter. Previously it was shown that this potential is able to reproduce the shape memory effect and super-elasticity, among other well known features of the phenomenology of martensites. Here we extend those previous studies and describe the development of the more subtle two-way shape memory effect. We show that in a poly-crystalline sample, the effect can be assoc…
Shape memory alloys often show a complex hierarchical morphology in the martensitic state. To understand the formation of this twin-within-twins microstructure, we examine epitaxial Ni-Mn-Ga films as a model system. In-situ scanning electron microscopy experiments show beautiful complex twinning patterns with a number of different mesoscopic twin boundaries and macroscopic twin boundaries between already twinned regions. We explain the appearance and geometry of these patterns by constructing an internally twinned martensitic nucleus, which can take the shape of a diamond or a parallelogram, w…
Martensitic materials show a complex, hierarchical microstructure containing structural domains separated by various types of twin boundaries. Several concepts exist to describe this microstructure on each length scale, however, there is no comprehensive approach bridging the whole range from the nano- up to the macroscopic scale. Here, we describe for a Ni-Mn-based Heusler alloy how this hierarchical microstructure is built from scratch with just one key parameter: the tetragonal distortion of the basic building block at the atomic level. Based on this initial block, we introduce five success…
Deformation twinning is a form of permanent deformation that is commonly observed in low symmetry crystals such as hexagonal close-packed (hcp) metals. With recent increased interest in using hcp metals, such as magnesium, in structural, automotive, and armor applications due to their high strength to weight ratio, there is a need for a comprehensive understanding of deformation twinning and its interaction with dislocation slip. A great deal has been learned at the microscopic level where individual dislocations interact with twin boundaries through atomistic simulations, and at the macroscop…
Twinning is an important mode of plastic deformation in metallic nanopillars. When twinning occurs on multiple systems, it is possible that twins belonging to different twin systems interact and forms a complex twin-twin junctions. Revealing the atomistic mechanisms of how twin-twin interactions lead to different twin junctions is crucial for our understanding of mechanical behaviour of materials. In this paper, we report the atomistic mechanisms responsible for the formation of two different twin-twin interactions/junctions in Cu nanopillars using atomistic simulations. One junction contains …
Plastic deformation of metallic alloys usually takes place through slip, but occasionally involves twinning. In particular, twinning is important in hexagonal close packed materials where the easy slip systems are insufficient to accommodate arbitrary deformations. While deformation by slip mechanisms is reasonably well understood, less remains known about deformation by twinning. Indeed, the identification of relevant twinning modes remains an art. In this paper, we develop an universal framework combining fundamental kinematic definition of twins with large scale atomistic calculations to pr…
Twin growth in hexagonal close-packed zirconium is investigated at the atomic scale by modeling the various disconnections that can exist on twin boundaries. Thanks to a coupling with elasticity theory, core energies are extracted from atomistic simulations and the formation energy of isolated disconnection dipoles is defined. For twin systems where several disconnections can exist, because of this core contribution, the most stable disconnection is not always the one with the smallest Burgers vector. Crystallographic parameters of the disconnection with the lowest formation energy correlate w…
Coherent twin boundaries form periodic lamellar twinning in a wide variety of semiconductor nanowires, and are often viewed as near-perfect interfaces with reduced phonon and electron scattering behaviors. Such unique characteristics are of practical interest for high-performance thermoelectrics and optoelectronics; however, insufficient understanding of twin-size effects on thermal boundary resistance poses significant limitations for potential applications. Here, using atomistic simulations and ab-initio calculations, we report direct computational observations showing a crossover from diffu…
Deformation twinning, which occurs in fcc metals only under particular conditions of intrinsic material properties, microstructure, and loading conditions, occupies an indispensable place in their deformation mechanism maps. Nonetheless, dedicated studies have seldom been carried out to explore the fundamental properties of twinning dislocations mediating this process. Here we employ a combination of atomistic computations and continuum modeling to investigate the nucleation of twinning dislocation loops in metals with fcc crystal structure. Besides the conventional layer-by-layer model of twi…
Twinning is an important deformation mode in plastically deformed hexagonal close-packed materials. The extremely high twin growth rates at the nanoscale make atomistic simulations an attractive method for investigating the role of individual twin/matrix interfaces such as twin boundaries and basal-prismatic interfaces in twin growth kinetics. Unfortunately, there is no single framework that allows researchers to differentiate such interfaces automatically, neither in experimental in-situ transmission electron microscopy analysis images nor in atomistic simulations. Moreover, the presence of a…
It is well known that the twinning is an important mode of plastic deformation in nanocrystalline materials. As a result, it is expected that the twin can interact with different grain boundaries (GBs) during the plastic deformation. Understanding these twin-GB interactions is crucial for our understanding of mechanical behavior of materials. In this work, the twin interaction with different $Σ$11 symmetric and asymmetric tilt GBs has been investigated in BCC Fe using molecular dynamics (MD) simulations. The results indicate that twin nucleate from the crack or GB and, its interaction with $Σ$…
Capturing twin nucleation in full-field crystal plasticity is a long-standing problem in materials science. The challenge resides mainly in the biased regional lattice transformation associated with twin formation in defiance of its obedience to a threshold stress law which could be fulfilled in regions where twinning is deferred. Hence, determining a favorable site for nucleation of a twin variant remains a daunting task. We hypothesized that this site-specific nucleation is sensitive to the prior atomic structure of the lattice so twin embryos form in regions where the lattice transformation…
We explore the possibilities and limitations of using a coherent second phase to engineer the thermo-mechanical properties of a martensitic alloy by modifying the underlying free energy landscape that controls the transformation. We use molecular dynamics simulations of a model atomistic system where the properties of a coherent, nanoscale second phase can be varied systematically. With a base martensitic material that undergoes a temperature-induced transformation from a cubic austenite to a monoclinic martensite, the simulations show a significant ability to engineer the transformation tempe…
