Anisotropy of point defect diffusion in alpha-zirconium

Two types of intrinsic defect, i.e., vacancy and self-interstitial atom (SIA), are formed in metals during irradiation with energetic particles. The evolution of defect population leads to significant changes in microstructure and causes a number of radiation-induced property changes. Some phenomena, such as radiation growth of anisotropic materials, are due to anisotropy in the atomic mass transport by point defects. Detailed information on atomic-scale mechanisms is, therefore, necessary to understand such phenomena. In this article, we present results of a computer simulation study of mass transport via point defects in alpha-zirconium. The matrix of self-diffusion coefficients and activation energies for vacancy and SIA defects have been obtained, and different methods of treatment of diffusion have been tested. Molecular dynamics (MD) shows that vacancy diffusion is approximately isotropic in the temperature range studied (1050 to 1650 K), although some preference for basal-plane diffusion was observed at the lower end of the range. The mechanism of interstitial diffusion changes from one-dimensional (1-D) in a direction at low temperature (<300 K) to two-dimensional (2-D) in the basal plane and, then, three-dimensional (3-D) at higher temperatures. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Grain-boundary diffusion by vacancy mechanism in α-Ti and α-Zr

Minimum-energy structures for the symmetric and twin grain boundaries (GBs), as well as for two nonsymmetric GBs that exhibit dislocations, are obtained for the hcp structure by computer modeling. Central force potentials constructed within the embedded-atom method are used to represent atomic interactions. Vacancy-formation energies and entropies for different sites are calculated, and the properties of various vacancy jumps are investigated. Unstable vacancy sites, located in the GB dislocation cores, are observed. The random-walk approach, combined with simulation results, is applied to study tracer diffusion by a vacancy mechanism in the twin GBs; higher diffusivity values than those for the lattice are obtained, in qualitative agreement with experiments. Correlation effects, taken into account by the matrix method, determine the main features of GB diffusion to be contributed by jumps in a narrow region. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001 in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Grain-boundary diffusion by vacancy mechanism in α-Ti and α-Zr

Minimum-energy structures for the symmetric (11 1) and (11 2) twin grain boundaries (GBs), as well as for two nonsymmetric GBs that exhibit dislocations, are obtained for the hcp structure by computer modeling. Central force potentials constructed within the embedded-atom method are used to represent atomic interactions. Vacancy-formation energies and entropies for different sites are calculated, and the properties of various vacancy jumps are investigated. Unstable vacancy sites, located in the GB dislocation cores, are observed. The random-walk approach, combined with simulation results, is applied to study tracer diffusion by a vacancy mechanism in the twin GBs; higher diffusivity values than those for the lattice are obtained, in qualitative agreement with experiments. Correlation effects, taken into account by the matrix method, determine the main features of GB diffusion to be contributed by jumps in a narrow region. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Mobility of interstitial clusters in alpha-zirconium

Clusters of self-interstitial atoms (SIAs) formed in displacement cascades in metals irradiated with energetic particles play an important role in microstructure evolution under irradiation. They have been studied in the fcc and bcc metals by atomic-scale computer simulation, and in this article, we present the results of a similar study in a hexagonal close-packed (hcp) crystal. Static and dynamic properties of clusters of up to 30 SIAs were studied using a many-body Finnis-Sinclair type interatomic potential for Zr. The results show a qualitative similarity of some properties of clusters to those for cubic metals. In particular, all clusters larger than four SIAs exhibit fast thermally activated one-dimensional (1-D) glide, which is in a 〈11 0〉 direction in the hcp lattice. Due to the structure of the hcp lattice, this mechanism leads to two-dimensional mass transport in basal planes. Some clusters exhibit behavior peculiar to the hcp structure, for they can migrate two-dimensionally (2-D) in the basal plane. The jump frequency, activation energy, and correlation factors of clusters have been estimated, and comparisons drawn between the behavior of SIA clusters in different structures. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Diffusion along grain and interphase boundaries in alpha Zr and Zr-2.5 wt pct Nb alloy

Diffusion parameters of Cr diffusion along the α/β interphase boundaries of a Zr-2.5 wt pct Nb alloy are presented. The conventional radiotracer technique combined with serial sectioning of the samples was applied. In the Arrhenius plot, it is possible to consider only one straight line (with Q=133 kJ/mol for 615<T<953 K) or two zones (with Q=230 kJ/mol for 773<T<953 K and Q=77 kJ/mol for 615<T<773 K). An analysis is made of these results together with previous data concerning diffusion along short circuits paths in α-Zr (grain boundaries) and Zr-2.5 wt pct Nb (interphase boundaries): Zr and Nb as the alloy component elements and Ni, Fe, and Co as other relevant impurities. Different mechanisms are proposed: a vacancy mechanism for Zr and Nb and an interstitial-like mechanism for the impurities, for both kind of boundaries. The influence on diffusion and the estimated values of the impurities segregation in the α phase are discussed in the work. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Diffusion along grain and interphase boundaries in alpha Zr and Zr-2.5 wt pct Nb alloy

Diffusion parameters of Cr diffusion along the α/β interphase boundaries of a Zr-2.5 wt pct Nb alloy are presented. The conventional radiotracer technique combined with serial sectioning of the samples was applied. In the Arrhenius plot, it is possible to consider only one straight line (with Q=133 kJ/mol for 615<T<953K) or two zones (with Q=230 kJ/mol for 773<T<953 K and Q=77 kJ/mol for 615<T<773 K). An analysis is made of these results together with previous data concerning diffusion along short circuits paths in α-Zr (grain boundaries) and Zr-2.5 wt pct Nb (interphase boundaries): Zr and Nb as the alloy component elements and Ni, Fe, and Co as other relevant impurities. Different mechanisms are proposed: a vacancy mechanism for Zr and Nb and an interstitial-like mechanism for the impurities, for both kind of boundaries. The influence on diffusion and the estimated values of the impurities segregation in the α phase are discussed in the work. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committe, Joint Nuclear Materials Committee, and Titanium Committee.     

Interfacial deformation mechanisms in hexagonal-close-packed metals

Deformation processes involving interfacial dislocation mechanisms in twin boundaries of hexagonal-close-packed (hcp) metals are described. The topological properties of individual defects, namely their Burgers vectors, b, and step heights, h, are defined rigorously, and the magnitude of the diffusional flux of material required for motion of a defect along an interface is expressed quantitatively in terms of b, h, and the material’s density. This framework enables interactions between defects to be treated and, in particular, enables identification of processes that are conservative. Using these topological arguments, it is shown that sessile interfacial defects in twins need not block further twinning and that the recently discovered Serra-Bacon (S—B) twinning mechanism is conservative. The possible wider significance of the S—B-type mechanism that causes localized lateral growth of twins is also considered briefly in the context of the deformation of hcp and martensitic materials. This article is based on a presentation made in the symposium entitled “Defect Properties and mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Lousiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Mobility of interstitial clusters in alpha-zirconium

Clusters of self-interstitial atoms (SIAs) formed in displacement cascades in metals irradiated with energetic particles play an important role in microstructure evolution under irradiation. They have been studied in the fcc and bcc metals by atomic-scale computer simulation, and in this article, we present the results of a similar study in a hexagonal close-packed (hcp) crystal. Static and dynamic properties of clusters of up to 30 SIAs were studied using a many-body Finnis-Sinclair type interatomic potential for Zr. The results show a qualitative similarity of some properties of clusters to those for cubic metals. In particular, all clusters larger than four SIAs exhibit fast thermally activated one-dimensional (1-D) glide, which is in a <1120> direction in the hcp lattice. Due to the structure of the hcp lattice, this mechanism leads to two-dimensional mass transport in basal planes. Some clusters exhibit behavior peculiar to the hcp structure, for they can migrate two-dimensionally (2-D) in the basal plane. The jump frequency, activation energy, and correlation factors of clusters have been estimated, and comparisons drawn between the behavior of SIA clusters in different structures. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Bulk and interface boundary diffusion in group IV hexagonal close-packed metals and alloys

Bulk and grain boundary (GB) self-diffusion and substitutional solute diffusion in group IV hexagonal close-packed (hcp) metals (α-Ti, α-Zr, and α-Hf) are reviewed. The recent results obtained on high-purity materials are shown to approach closely the “intrinsic” diffusion characteristics. The enhancement effect of fast-diffusing impurities (such as Fe, Ni, or Co) is discussed for both self-and substitutional bulk solute diffusion in terms of the interstitial solubility of the impurity atoms. In GB self-diffusion, the impurity effect is found to be less dramatic. The results obtained on high-purity hop materials can be interpreted in terms of intrinsically ‘normal’ vacancy-mediated GB diffusion, with the ratio of GB to volume diffusion activation enthalpies of Q _gb /Q ≈ 0.6. The GB self-diffusion in group IV hcp metals reveals distinct systematics. Bulk self-diffusion and fast interstitial solute diffusion (Fe and Ni) in the hcp phase α ₂-Ti₃Al are reviewed. Interphase boundary diffusion of Ti in the unidirectional lamellar α ₂/γ structure of the two-phase Ti₄₈Al₅₂ alloy is analyzed with respect to the phase boundary structure and GB self-diffusion in α ₂-Ti₃Al. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Interfacial deformation mechanisms in hexagonal-close-packed metals

Deformation processes involving interfacial dislocation mechanisms in twin boundaries of hexagonal-close-packed (hcp) metals are described. The topological properties of individual defects, namely their Burgers vectors, b, and step heights, h, are defined rigorously, and the magnitude of the diffusional flux of material required for motion of a defect along an interface is expressed quantitatively in terms of b, h, and the material’s density. This framework enables interactions between defects to be treated and, in particular, enables identification of processes that are conservative. Using these topological arguments, it is shown that sessile interfacial defects in twins need not block further twinning and that the recently discovered Serra-Bacon (S-B) twinning mechanism is conservative. The possible wider significance of the S-B-type mechanism that causes localized lateral growth of twins is also considered briefly in the context of the deformation of hcp and martensitic materials. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Bulk and interface boundary diffusion in group IV hexagonal close-packed metals and alloys

Bulk and grain boundary (GB) self-diffusion and substitutional solute diffusion in group IV hexagonal close-packed (hcp) metals (α-Ti, α-Zr, and α-Hf) are reviewed. The recent results obtained on high-purity materials are shown to approach closely the “intrinsic” diffusion characteristics. The enhancement effect of fast-diffusing impurities (such as Fe, Ni, or Co) is discussed for both self- and substitutional bulk solute diffusion in terms of the interstitial solubility of the impurity atoms. In GB self-diffusion, the impurity effect is found to be less dramatic. The results obtained on high-purity hcp materials can be interpreted in terms of intrinsically ‘normal’ vacancy-mediated GB diffusion, with the ratio of GB to volume diffusion activation enthalpies of Q _gb /Q ≈ 0.6. The GB self-diffusion in group IV hcp metals reveals distinct systematics. Bulk self-diffusion and fast interstitial solute diffusion (Fe and Ni) in the hcp phase α ₂-Ti₃Al are reviewed. Interphase boundary diffusion of Ti in the unidirectional lamellar α ₂/γ structure of the two-phase Ti₄₈Al₅₂ alloy is analyzed with respect to the phase boundary structure and GB self-diffusion in α ₂-Ti₃Al. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Effect of pressure on zone-center phonons in hexagonal-close-packed metals

We report on studies of several hexagonal-close-packed (hcp) metals by Raman scattering techniques in the diamond anvil cell for pressures up to 60 GPa. The pressure response of the observed transverse-optical (TO) zone-center phonon mode includes positive pressure shifts as well as anomalies, such as mode softening in connection with phase transitions. It is shown that the phonon frequencies and their pressure dependences are related to macroscopic elastic parameters. More general, these results show that the measurement of Raman-active phonons provides a direct probe of bonding in metals, and agreement with theoretical models gives additional confidence in ab initio techniques. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Nonbasal deformation modes of HCP metals and alloys: Role of dislocation source and mobility

A review is presented on the role of dislocation cores and planar faults in activating the nonbasal deformation modes, 〈c+a〉 pyramidal slip and deformation twinning, in hcp metals and alloys and in D0₁₉ intermetallic compounds. Material-specific mechanical behavior arises from a competition between altemate defect structures that determine the deformation modes. We emphasize the importance of accurate atomistic modeling of these defects, going beyond simple interatomic energy models. Recent results from both experiments and theory are summarized by discussing specific examples of Ti and Mg single crystals; Ti-, Zr-, and Mg-base alloys; and Ti₃Al ordered alloys. Remaining key issues and directions for future research are also discussed. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM and TMS committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Transmission electron microscopy investigation of 〈c+a〉 dislocations in Mg and α-solid solution Mg-Li alloys

The ductility of Mg alloys is limited due to a shortage of independent slip systems. In particular, c-axis compression cannot be accommodated by any of the easy slip or twinning modes. Basal-textured samples of pure Mg and Mg-15 at. pct Li were examined for the presence of 〈c+a〉 dislocations by post-mortem transmission electron microscopy (TEM) after a small deformation, which forced the majority of grains to compress nearly parallel to their c-axes. A higher density and more uniform distribution of 〈c+a〉 dislocations is found in the Li-containing alloy. Because the 1/3〈11 3〉 {11 } pyramidal slip mode offers five independent slip systems, it provides a satisfying explanation for the enhanced ductility of α-solid solution Mg-Li alloys as compared to pure Mg. The issue of 〈c+a〉 dislocation dissociation and decomposition remains open from an experimental point of view. Theoretically, the most feasible configuration is a collinear dissociation into two 1/2〈c+a〉 partial dislocations, with an intervening stacking fault on the glide plane. It is speculated that Li additions may lower the fault’s energy and, thereby, increase the stability of this glissile configuration. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

First-principles investigation of perfect and diffuse antiphase boundaries in HCP-based Ti-Al alloys

First-principles thermodynamic models based on the cluster expansion formalism, Monte Carlo simulations, and quantum-mechanical total energy calculations are employed to compute short-range-order (SRO) parameters and diffuse-antiphase-boundary energies in hcp-based α-Ti-Al alloys. Our calculations unambiguously reveal a substantial amount of SRO is present in α-Ti-6 Al and that, at typical processing temperatures and concentrations, the diffuse antiphase boundaries (DAPB) energies associated with a single dislocation slip can reach 25 mJ/m². We find very little anisotropy between the energies of DAPBs lying in the basal and prism planes. Perfect antiphase boundaries in DO₁₉-ordered Ti₃Al are also investigated and their interfacial energies, interfacial stresses, and local displacements are calculated from first principles through direct supercell calculations. Our results are discussed in light of mechanical property measurements and deformation microstructure studies in α-Ti-Al alloys. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Modeling of grain growth characteristics in three-dimensional domains and two-dimensional cross sections

In the modeling of grain growth of isotropic, single-phase materials using three-dimensional (3-D) Monte Carlo (MC) Potts algorithm, the theoretically expected grain growth exponent was obtained only in the late simulation stages. This article addresses the grain growth simulated by a modified MC Potts model using simple cubic lattices. The grain growth kinetics was analyzed both for the 3-D domain and for two-dimensional (2-D) cross sections. Regression analyses of the grain size data averaged over time, multiple simulations runs, and three cross sections showed that both the Louat function and the log-normal function can be fitted to the data. It was clearly observed that the lognormal function allows a better fit to the 3-D simulation data, while the Louat function is more suited to the cross-sectional data. Furthermore, parabolic grain growth kinetics was obtained both for the 3-D domain and for the cross sections, but the grain growth rates calculated for these cross sections were smaller than that obtained for the 3-D domain. This article is based on a presentation made in the symposium entitled “Three Dimensional Materials Science” during the 2003 MS&T ′03: Materials Science & Technology Conference 2003 in Chicago, Illinois, on November 11 & 12, 2003, under the auspices of the ASM/MSCTS: Materials Science Critical Technology Sector Committee and the TMS/SMD: Structural Materials Division Committee.     

Using genetic algorithms to evolve three-dimensional microstructures from two-dimensional micrographs

The article describes work to bring together the topics of evolutionary computing and stereology and asks the reader to judge whether such an approach can be genuinely useful or just represents a clever application of computer science. The problem we address is that of constructing three-dimensional (3-D) microstructures from two-dimensional (2-D) micrographs. Our solution is a computer program called MicroConstructor that evolves 3-D discrete computer microstructures, which are statistically equivalent to the 2-D inputs in terms of the microstructural variables of interest. The core of Micro-Constructor is a genetic algorithm that evolves the 3-D microstructure so that its stereological parameters match the 2-D data. MicroConstructor uses a general method of pattern construction, the EmbryoCA, that does not require intervention from the user and is highly evolvable. This article presents initial results from successful experiments to evolve 3-D two-phase microstructures from 2-D input microstructures. The advantages and disadvantages of the method are discussed, and we conclude that the method, though delightfully elegant and full of potential, has yet to prove itself capable of constructing 3-D microstructures that would interest experimentalists and computer modelers. This article is based on a presentation made in the symposium entitled “Three Dimensional Materials Science” during the 2003 MS&T ’03: Materials Science & Technology Conference 2003 in Chicago, Illinois, on November 11 & 12, 2003, under the auspices of the ASM/MSCTS: Materials Science Critical Technology Sector Committee and the TMS/SMD: Structural Materials Division Committee.     

Microstructure evolution in Zr under equal channel angular pressing

Pure polycrystalline Zr was deformed by equal channel angular pressing (ECAP), and the microstructural characteristics were analyzed. By repeated alternating ECAP, it was possible to refine the grain size from 200 to 0.2 μm. Subsequent annealing heat treatment at 550 °C resulted in a grain growth of up to 6 μm. Mechanical twinning was an important deformation mechanism, particularly during the early stage of deformation. The most active twinning system was identified as 85.2 deg {10 2}〈 011〉 tensile twinning, followed by 57.1 deg {10 1}〈 012〉 compressive twinning. Crystal texture as well as grain-boundary misorientation distribution of deformed Zr were analyzed by X-ray diffraction (XRD) and electron backscattered diffraction (EBSD). The ECAP-deformed Zr showed a considerable difference in the crystallographic attributes from those of cold-rolled Zr or Ti, in that texture and boundary misorientation-angle distribution tend toward more even distribution with a slightly preferential distribution of boundaries of a 20 to 30 deg misorientation angle. Furthermore, unlike the case of cold rolling, the crystal texture was not greatly altered by subsequent annealing heat treatment. Overall, the present work suggests ECAP as a viable method to obtain significant grain refining in hexagonal close-packed (hcp) metals. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Nonbasal deformation modes of HCP metals and alloys: Role of dislocation source and mobility

A review is presented on the role of dislocation cores and planar faults in activating the nonbasal deformation modes, <c + a> pyramidal slip and deformation twinning, in hcp metals and alloys and in D0₁₉ intermetallic compounds. Material-specific mechanical behavior arises from a competition between alternate defect structures that determine the deformation modes. We emphasize the importance of accurate atomistic modeling of these defects, going beyond simple interatomic energy models. Recent results from both experiments and theory are summarized by discussing specific examples of Ti and Mg single crystals; Ti-, Zr-, and Mg-base alloys; and Ti₃Al ordered alloys. Remaining key issues and directions for future research are also discussed. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans Louisiana, under the auspices of the following ASM and TMS committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

Effect of pressure on zone-center phonons in hexagonal-close-packed metals

We report on studies of several hexagonal-close-packed (hcp) metals by Raman scattering techniques in the diamond anvil cell for pressures up to 60 GPa. The pressure response of the observed transverse-optical (TO) zone-center phonon mode includes positive pressure shifts as well as anomalies, such as mode softening in connection with phase transitions. It is shown that the phonon frequencies and their pressure dependences are related to macroscopic elastic parameters. More general, these results show that the measurement of Raman-active phonons provides a direct probe of bonding in metals, and agreement with theoretical models gives additional confidence in ab initio techniques. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.