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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2016

A first-principles study of the diffusion coefficients of alloying elements in dilute α-Ti alloys

Weiwei Xu, Shun‐Li Shang, Bi‐Cheng Zhou, Yi Wang, Linyuan Chen, C. P. Wang, X. J. Liu, Zi‐Kui Liu

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A first-principles study of the diffusion coefficients of alloying elements in dilute α-Ti alloysOriginalAtomic self-diffusion anisotropy of HCP metals from first-principles calculations24The role of molybdenum in suppressing cold dwell fatigue in titanium alloys18Understanding Microstructure Evolution During Additive Manufacturing of Metallic Alloys Using Phase-Field Modeling64On the abnormal fast diffusion of solute atoms in α-Ti: A first-principles investigation42Accelerating exploitation of Co-Al-based superalloys from theoretical study45A comprehensive first-principles study of solute elements in dilute Ni alloys: Diffusion coefficients and their implications to tailor creep rate101High-temperature mechanical and thermodynamic properties of silicon carbide polytypes107Diffusion in the Ti-Al-V System53First-principles study of interaction energies of atomic defects in bcc ferromagnetic iron23The effect of Zr and Sn additions on the microstructure of Ti-Nb-Fe gum metals with high elastic admissible strain43The formation and anisotropic/isotropic diffusion behaviors of vacancy in typical twin boundaries of α-Ti: An ab initio study3First-principles calculations of solute transport in zirconium: Vacancy-mediated diffusion with metastable states and interstitial diffusion31Insights into the interfacial bonding strength of TiB/Ti: A first principles study23High strength biomedical Ti–13Mo–6Sn alloy: Processing routes, microstructural evolution and mechanical behavior23Temperature effect on the diffusion welding process and mechanism of B2–O interface in the Ti2AlNb-based alloy:A molecular dynamics simulation38The growth behavior of columnar grains in a TiAl alloy during directional induction heat treatments13Uncertainty quantification of solute transport coefficients1A conformable high temperature nitride coating for Ti alloys56First principles calculations of the influence of nitrogen content on the mechanical properties of α-Ti12Understanding fast diffusion of solutes in solid solutions: A molecular dynamics study of solutes in body centered cubic solid5Evolution of the Structure–Phase State of Quenched Ti–10V–2Fe–3Al Alloy during Aging1Non-random structure of hexagonal close packed α-solid solution in Ti-Zr binary system1Static coarsening behavior of equiaxed α phase in Ti−8Al−1Mo−1V alloy6Applying multi-scale simulations to materials research of nuclear fuels: A review7Self-diffusion mechanisms based defect complexes in MoSi 27Dislocation core structure and motion in pure titanium and titanium alloys: A first-principles study35Effects of milling temperature and time on phase evolution of Ti-based alloy2Mechanisms of heat treatment and ductility improvement of high-oxygen Ti–6Al–4V alloy fabricated by metal injection molding18Laser Ultrasonic Measurements of Phase Transformation Kinetics in Lean Ti–Mo Alloys3Effects of interfacial depletion on the degradation of SiAlN coating2First-principles study of impurity diffusion coefficients in Niobium8Recent developments in Ti-based nanocatalysts for electrochemical nitrate-to-ammonia conversion31Substrate controlled degradation rate of protective SiAlN coating via mitigating interfacial reaction0Influence of Isothermal Annealing on Microstructure, Morphology and Oxidation Behavior of AlTiSiN/TiSiN Nanocomposite Coatings8WITHDRAWN: The effect of WC on the microstructure and mechanical properties of FeCoNiCuAl high entropy alloy applied by laser cladding method1Designing ultra-strong and ductile hierarchical titanium alloys via interstitial solute-mediated multi-morphologic α-nanoprecipitates116Effects of Al/Si on the oxidation behavior of a TiZrV0.5Nb0.5 refractory high entropy alloy at 1000 ℃97Recent progress on Ti-based catalysts in the electrochemical synthesis of ammonia11Effects of TiB Volume Fraction on the Microstructure and Mechanical Properties of TiBw/TA15 Composites with Novel Columnar Structure1On wear of TiAlN coated tools with and without NbN overlayer in machining titanium alloys45Oxygen-dislocation interaction-mediated nanotwinned nanomartensites in ultra-strong and ductile titanium alloys74Density Functional Theory-Fed Phase Field Model for Semiconductor Nanostructures: The Case of Self-Induced Core–Shell InAlN Nanorods86Effects of Ta and Nb on high-temperature oxidation properties of Ti-6Al-3.5Sn-4Hf-0.4Si-X alloys15MEKhANIZMY DIFFUZII ZhELEZA V α-Ti0Plasma surface alloyed Ta diffusion layer and Ta coating on Ti6Al4V alloy: Mechanical and wear properties3Diffusion of Co and Ga in α-Ti3Investigating the impact of alloying elements on hydrogen diffusion in Ti-based alloys via first-principles calculations4Achieving ultra-high strength and ductility in a rare-earth-free magnesium alloy via precisely controlled secondary hot extrusion process with an extremely low extrusion speed33The mechanical properties and high-temperature oxidation behavior of (TiZr)65-x-yNb15Mo20SixAly refractory high entropy alloys16Enhancing strength-ductility synergy in metastable β-Ti alloys through β-subgrains-mediated hierarchical α-precipitation38Effect of Sulfurization Temperature on Properties of Cu2ZnSnS4 Thin Films and Diffusion of Ti Substrate Elements4Influence of TiC particles on grain boundary structure and solute atomic diffusion in TiC/Al-Cu composites5Study on Microstructure Evolution and Mechanical Property on the Ti-4al-2.5v-1.5fe Alloy by Heavy Warm Rolling in the Α+Β Field Followed by Annealing0Effect of alloying (V, Fe, Ge) additions on microstructural evolution in Ti-6Al-4V-based alloys after hot rolling and annealing3Structural, mechanical, and tribological properties of Ti68Zr26Mo6 high-temperature shape memory thin films: Effect of SiO2 buffer layer2Microstructure and deformation mechanism of TiVAlZrNb lightweight multi-principal element alloy with high specific strength5Enhanced strength of TA15 alloy via chemical gradient region induced by element diffusion during quenching6Effect of Mo addition on high-temperature oxidation behavior of ZrNbTiAlMo refractory high-entropy alloys8Mechanism and modelling of the electroplastic effect in titanium alloy: From the perspective of dislocation slip16Formation of the α″-Phase in the Electron Beam Weld of α + β Dissimilar Titanium Alloys2Enhancing the superelasticity of Fe-30Ni-16Co-10Al-2Ta-0.5 Nb polycrystalline alloy through multi-process coupling treatment0Exploring β Stabilizing Elements of α+β Ti-Al Alloys for Facilitating In-Situ Martensite Decomposition in PBF-LB3Ultra-strong lightweight TiAlVSc multi-principal element alloys for elevated temperature applications0High temperature zirconium alloys Zr-Al-Sn-(Si,Cr,V) by near- α titanium analogy2Microstructure evolution during solution treatment and its effect on the tensile properties at 700 °C of a novel near-α high temperature titanium alloy2Hierarchical nano-network microstructure in a high-Zr-containing near-α titanium alloy for enhanced strength-ductility combination5Study on microstructure evolution and mechanical property on the Ti-4Al-2.5V-1.5Fe alloy by heavy warm rolling in the α+ β field followed by annealing0Effects of post-weld heat treatment on the HAZ of VLBW-fabricated Ti6321 joints: elemental redistribution, microstructural evolution, and mechanical property0A comparative tomography study on the sintering dynamics of Ti6Al4V and Ti22Al25Nb alloys0Multi-metallic additive manufacturing: Interfaces and microstructures0Superior 600℃ performance of an additively manufactured α + β Ti alloy with equiaxed and bi-lamellar microstructure0

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  6. A comprehensive first-principles study of solute elements in dilute Ni alloys: Diffusion coefficients and their implications to tailor creep rate

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  10. The effect of Zr and Sn additions on the microstructure of Ti-Nb-Fe gum metals with high elastic admissible strain

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  19. First principles calculations of the influence of nitrogen content on the mechanical properties of α-Ti

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