Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

http://sistemas.eel.usp.br/docentes/arquivos/2166002/1234Nb/Geetha-review2009.pdf

Ti based biomaterials, the ultimate choice for orthopaedic implants – A review

비만아 부모의 돌봄 경험: q 방법론

https://zirconia.typepad.com/files/zirconia-as-a-ceramic-biomaterial---piconi---biomaterials-1999.pdf

Zirconia as a ceramic biomaterial

On the mechanisms of biocompatibility.

Zirconia ceramics have found broad applications in a variety of energy and biomedical applications because of their unusual combination of strength, fracture toughness, ionic conductivity, and low thermal conductivity. These attractive characteristics are largely associated with the stabilization of the tetragonal and cubic phases through alloying with aliovalent ions. The large concentration of vacancies introduced to charge compensate of the aliovalent alloying is responsible for both the exceptionally high ionic conductivity and the unusually low, and temperature independent, thermal conductivity. The high fracture toughness exhibited by many of zirconia ceramics is attributed to the constraint of the tetragonal-to-monoclinic phase transformation and its release during crack propagation. In other zirconia ceramics containing the tetragonal phase, the high fracture toughness is associated with ferroelastic domain switching. However, many of these attractive features of zirconia, especially fracture toughness and strength, are compromised after prolonged exposure to water vapor at intermediate temperatures (∼30°–300°C) in a process referred to as low-temperature degradation (LTD), and initially identified over two decades ago. This is particularly so for zirconia in biomedical applications, such as hip implants and dental restorations. Less well substantiated is the possibility that the same process can also occur in zirconia used in other applications, for instance, zirconia thermal barrier coatings after long exposure at high temperature. Based on experience with the failure of zirconia femoral heads, as well as studies of LTD, it is shown that many of the problems of LTD can be mitigated by the appropriate choice of alloying and/or process control.

The Tetragonal-Monoclinic Transformation in Zirconia: Lessons Learned and Future Trends

What future for zirconia as a biomaterial

High-tech ceramics have always been associated to medical devices: they are used today as femoral heads and acetabular cups for total hip replacement, dental implants and restorations, bone fillers and scaffolds for tissue engineering. Here, we describe their current clinical use and propose a picture of their evolutions for the next 20 years. The need for tough, strong and stable bioinert ceramics should be met by either nano-structured, alumina and zirconia based ceramics and composites or by non-oxide ceramics. Nano-structured calcium phosphate ceramics and porous bioactive glasses, possibly combined with an organic phase should present the desired properties for bone substitution and tissue engineering. The position of ceramics in a gradual medical approach, from tissue regeneration to conventional implants, is discussed.

Ceramics for medical applications: A picture for the next 20 years

The isothermal tetragonal-to-monoclinic transformation of a 3Y-TZP ceramic is investigated from 70° to 130°C in water and in steam by X-ray diffraction and optical interferometer techniques. Aging kinetics followed by X-ray diffraction are fitted by the Mehl-Avrami-Johnson law, suggesting nucleation and growth to be the key mechanisms for transformation. Optical interferometer observations of highly polished samples effectively reveal a nucleation and growth micromechanism for tetragonal-to-monoclinic transformation. A model based on surface change analysis is developed that fits closely to the X-ray diffraction results.

Low‐Temperature Aging of Y‐TZP Ceramics

This review describes the mechanisms responsible for low-temperature degradation (LTD) of zirconia ceramics and its detrimental consequences for biomedical devices. Special emphasis is given to the critical issue of zirconia degradation actually observed for hip prostheses. Experimental methods to accurately measure and predict LTD in a given zirconia ceramic are presented. Different solutions to inhibit LTD or at least reduce its kinetics are reviewed, with the objective of highlighting alternative options for the generation of new zirconia-based biomedical ceramic devices.

Jérôme Chevalier

Papers

The Tetragonal-Monoclinic Transformation in Zirconia: Lessons Learned and Future Trends

What future for zirconia as a biomaterial

Ceramics for medical applications: A picture for the next 20 years

Low‐Temperature Aging of Y‐TZP Ceramics

Low-Temperature Degradation of Zirconia and Implications for Biomedical Implants