From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys

Huang, Liang‐Feng; Grabowski, Blazej; Zhang, J.; Lai, Ming-Yang; Taşan, Cemal Cem; Sandlöbes, Stefanie; Raabe, Dierk; Neugebauer, Jörg

doi:10.1016/j.actamat.2016.04.059

Cited by 70 publications

(41 citation statements)

References 80 publications

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“…Motemani et al did also observed the formation of the metastable α̋ martensite phase in the as‐deposited coatings for Ta contents between 30 and 33 at%. The phase diagrams of metastable phases for the Ti‐Ta system indicates that the martensitic transformation ( M s ) temperature decreases as a function of the concentration of the β stabilizer . The theoretical prediction for the martensitic transformation at RT is 25 at%, while the experiments reported about 40 at% .…”

Section: Resultsmentioning

confidence: 97%

“…The phase diagrams of metastable phases for the Ti‐Ta system indicates that the martensitic transformation ( M s ) temperature decreases as a function of the concentration of the β stabilizer . The theoretical prediction for the martensitic transformation at RT is 25 at%, while the experiments reported about 40 at% . Therefore, the presence of both the β and α″ phases at Ta concentrations above 8 at% and low temperatures (150 °C + plus the plasma heating, which could increase the real substrate temperature to 300 °C) has to be explained in terms of the non‐equilibrium growth conditions, as has been described by Motemani et al…”

Section: Resultsmentioning

confidence: 97%

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Compositional and Tribo‐Mechanical Characterization of Ti‐Ta Coatings Prepared by Confocal Dual Magnetron Co‐Sputtering

et al. 2017

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Titanium-Tantalum coatings are deposited by magnetron co-sputtering technique, using independently driven titanium and tantalum targets. The effect of the Ta content on the structure, mechanical, and wear properties of Ti films is investigated. It is found that the percentage of the added Ta varies linearly from 3.7 to 31.3 at% by increasing the power applied to the Ta target from 10 to 100 W. The XRD results show that the coatings are crystalline, and there is no evidence of the formation of intermetallic phases, instead formation of metastable phases of α 00 and β depending on Ta content are observed, though the samples are deposited at low temperature (150 C). It is shown that the elastic strain to failure (H/E r ; hardness to reduced elastic moduli ratio) can be increased by 40% through the formation of crystalline phases with a lower E, while the hardness remains constant. The tribological study shows that increasing the Ta content up to 14.9 at% causes a significant improvement in adhesion of the coating to a soft metallic substrate.

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Section: Resultsmentioning

confidence: 97%

Section: Resultsmentioning

confidence: 97%

Compositional and Tribo‐Mechanical Characterization of Ti‐Ta Coatings Prepared by Confocal Dual Magnetron Co‐Sputtering

et al. 2017

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“…They are also widely used to describe the thermodynamic stabilities of numerous alloys. 46,47 The observable difference of 0.1 -0.3 eV per atom between any Δ f ε e ( Fig. 2a) and its counterpart Δ f G (Fig.…”

Section: Thermodynamic Energiesmentioning

confidence: 99%

Reliable electrochemical phase diagrams of magnetic transition metals and related compounds from high-throughput ab initio calculations

Huang

Rondinelli

2019

npj Mater Degrad

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Magnetic transition metals (mTM = Cr, Mn, Fe, Co, and Ni) and their complex compounds (oxides, hydroxides, and oxyhydroxides) are highly important material platforms for diverse technologies, where electrochemical phase diagrams with respect to electrode potential and solution pH can be used to effectively understand their corrosion and oxidation behaviors in relevant aqueous environments. Many previous decades-old mTM-Pourbaix diagrams are inconsistent with various direct electrochemical observations, because experimental complexities associated with extracting reliable free energies of formation (Δ f G) lead to inaccuracies in the data used for modeling. Here, we develop a high-throughput simulation approach based on density-functional theory (DFT), which quickly screens structures and compounds using efficient DFT methods and calculates accurate Δ f G values, using high-level exchange-correlation functions to obtain ab initio Pourbaix diagrams in comprehensive and close agreement with various important electrochemical, geological, and biomagnetic observations reported over the last few decades. We also analyze the microscopic mechanisms governing the chemical trends among the Δ f G values and Pourbaix diagrams to further understand the electrochemical behaviors of mTM-based materials. Last, we provide probability profiles at variable electrode potential and solution pH to show quantitatively the likely coexistence of multiple-phase areas and diffuse phase boundaries.

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“…For instance, the high-throughput-type and the combinatorial approaches integrating both the bottom-up designing and the top-down engineering set up the digital twin feature of compositionprocessing-structure-property-performance (CPSPP) workflow process at multiscales [17,18,19,20,21,22,23], which is known as the data-driven ICME [2]. The advanced structural metal materials are developed/manufactured crossing multiscales, from Electronics to Phases [24,25], i.e., from Atom to Autos [26], from CALPHAD to Flight [27]. Moreover, to lead the world in scientific and technological innovations, global competitors have launched various strategies/programs and boosted the development of new manufacturing technologies, which include the Materials Genome Initiative (MGI) [28] and the Advanced Manufacturing of United States [29], the China's Materials Genome Engineering (MGE) & Made in China 2025 [30], the European Union's Industry 4.0 Programme [31], the Industry 2050 of United Kingdom [32], the Intelligence Manufacturing System 2020 (IMS2020) & Toward Technology Innovation of Society 5.0 of Japan, the Industry Innovation 3.0 of Korea, and so on [2].…”

Section: Introductionmentioning

confidence: 99%

A brief review of data-driven ICME for intelligently discovering advanced structural metal materials: Insight into atomic and electronic building blocks

et al. 2020

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From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys

Cited by 70 publications

References 80 publications

Compositional and Tribo‐Mechanical Characterization of Ti‐Ta Coatings Prepared by Confocal Dual Magnetron Co‐Sputtering

Compositional and Tribo‐Mechanical Characterization of Ti‐Ta Coatings Prepared by Confocal Dual Magnetron Co‐Sputtering

Reliable electrochemical phase diagrams of magnetic transition metals and related compounds from high-throughput ab initio calculations

A brief review of data-driven ICME for intelligently discovering advanced structural metal materials: Insight into atomic and electronic building blocks

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