Structure, elastic and thermodynamic properties of the Ni–P system from first-principles calculations

Zhao, Dongdong; Zhou, Lu; Du, Yong; Wang, Ai‐Jun; Peng, Yingbiao; Kong, Yi; Sha, Chunsheng; Ouyang, Yifang; Zhang, Wenqing

doi:10.1016/j.calphad.2011.03.002

Cited by 25 publications

(14 citation statements)

References 45 publications

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“…The bulk modulus (K T0 ) of Ni 3 P from this experiment was in good agreement with the results of the first-principles calculations [63]. Moreover, the values of K T0 and K' of Ni 3 P from our experiments were higher than values reported for isostructural compounds such as Fe 3 P [19,35], Fe 3 S [36][37][38][39], and Ni 3 S [64].…”

Section: Crystal Structure Evolution On Compression To 50 Gpasupporting

confidence: 90%

Structure and Behavior of the Ni End-Member Schreibersite Ni3P under Compression to 50 GPa

2020

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To better understand the potential presence of light element alloys of Fe and Ni in the Earth’s interior, the crystal structure and compressional behavior of the Ni-P binary compound, schreibersite (Ni3P), have been investigated using synchrotron X-ray diffraction experiments. Both powder and two single-crystal samples of synthetic Ni3P (in different orientations with respect to the loading axis of the diamond anvil cell) were compressed up to approximately 50 GPa at ambient temperature. The compressional data obtained for Ni3P were fitted with a 3rd order Birch–Murnaghan equation of state. All data indicated that the c/a ratio of unit cell parameters remained approximately constant up to about 30 GPa but then increased progressively with pressure, exhibiting a second slight discontinuity at approximately 40 GPa. The changes in unit cell parameters at ~30 GPa and ~40 GPa suggested discontinuous changes in magnetic ordering. Moreover, the threshold of these subtle discontinuities is sensitive to the stress state and orientation of the crystal in the diamond anvil cell. This study is the first report on the compressional behavior of both powder and single-crystal schreibersite at high-pressure (up to 50 GPa). It offers insights into the effects of Ni3P components on the compressional behavior of the Earth’s core.

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Section: Crystal Structure Evolution On Compression To 50 Gpasupporting

confidence: 90%

Structure and Behavior of the Ni End-Member Schreibersite Ni3P under Compression to 50 GPa

2020

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“…The prolonged contact of the magnesium with the electroless solution allows the Mg 2+ ions to react with the fluorine species in the bath [26,34] forming a passive layer that protects the substrate against dissolution [35]. The fluorinated species form before the deposition of the Ni-P coating , which correlates with the more negative values of the standard enthalpy of formation of MgF 2 (ΔH f = −1124 kJ/mol [36]) and NaMgF 3 (ΔH f = −1716 kJ/mol [36]) in comparison with Ni-P (ΔH f = -49.91 kJ/mol [37]). In addition, it is well known that ground…”

Section: Resultsmentioning

confidence: 87%

Study of the formation of alkaline electroless Ni-P coating on magnesium and AZ31B magnesium alloy

Zuleta

Correa

Castaño

et al. 2017

Surface and Coatings Technology

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In this work, alkaline electroless Ni-P coatings were directly formed on commercial purity magnesium and AZ31B magnesium alloy substrates using a process that avoided the use of Cr(VI) compounds. The study focused on two aspects of coating formation: (i) the effect of the substrate roughness on the kinetics of the electroless Ni-P deposition process on magnesium; (ii) the morphological and chemical evolution of the coating on both magnesium and the AZ31B alloy. For these purposes, gravimetric measurements, scanning electron microscopy (SEM), X-ray diffraction (XRD), Rutherford backscattering spectrometry (RBS) and open-circuit potential (OCP) measurements were employed. It is shown that a relatively rough substrate promotes the rapid formation of the Ni-P coating on the substrate surface in comparison with smoother substrates. Furthermore, the presence of fluoride ions derived from the NH 4 HF 2 reagent in the electroless Ni-P plating bath leads to formation of MgF 2 a few seconds after immersion in the bath; the MgF 2 . Subsequently, crystals of NaMgF 3 , with a cubic morphology, are developed, which later become embedded in the Ni-P matrix. The presence of fluorine species passivates the substrate during coating formation and hence restricts the decomposition of the electroless Ni-P plating bath, which can occur due to release of Mg 2+ ions. Finally, according to gravimetric measurements, SEM and XRD, the plating process is initially faster on magnesium than on the alloy.

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“…Only a small number of quantum mechanical studies for nickel dipnictides have been performed to date: two works were dedicated to nickel diphosphides. 49,50 The NiPn 2 homologues PdPn 2 and especially PtPn 2 , however, were in the focus of structure calculations mainly for Pn = N. 12,20,[51][52][53] In this work, we want to investigate the stabilities of experimentally known and hypothetical structures of nickel dipnictides in the abovementioned and other related structure types and point out the relationships between the different structure types.…”

Section: Introductionmentioning

confidence: 99%

Phase stabilities at a glance: Stability diagrams of nickel dipnictides

Bachhuber

Rothballer

Sohnel

et al. 2013

The Journal of Chemical Physics

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In the course of the recent advances in chemical structure prediction, a straightforward type of diagram to evaluate phase stabilities is presented based on an expedient example. Crystal structures and energetic stabilities of dipnictides NiPn2 (Pn = N, P, As, Sb, Bi) are systematically investigated by first principles calculations within the framework of density functional theory using the generalized gradient approximation to treat exchange and correlation. These dipnictides show remarkable polymorphism that is not yet understood systematically and offers room for the discovery of new phases. Relationships between the concerned structures including the marcasite, the pyrite, the arsenopyrite/CoSb2, and the NiAs2 types are highlighted by means of common structural fragments. Electronic stabilities of experimentally known and related AB2 structure types are presented graphically in so-called stability diagrams. Additionally, competing binary phases are taken into consideration in the diagrams to evaluate the stabilities of the title compounds with respect to decomposition. The main purpose of the stability diagrams is the introduction of an image that enables the estimation of phase stabilities at a single glance. Beyond that, some of the energetically favored structure types can be identified as potential new phases.

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Structure, elastic and thermodynamic properties of the Ni–P system from first-principles calculations

Cited by 25 publications

References 45 publications

Structure and Behavior of the Ni End-Member Schreibersite Ni3P under Compression to 50 GPa

Structure and Behavior of the Ni End-Member Schreibersite Ni3P under Compression to 50 GPa

Study of the formation of alkaline electroless Ni-P coating on magnesium and AZ31B magnesium alloy

Phase stabilities at a glance: Stability diagrams of nickel dipnictides

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